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Molecule
(2S)-1-[(1,1-Dimethylethoxy)Carbonyl]-2-Pyrrolidineacetic Acid
CAS: 56502-01-3 · C11H19NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56502-01-3
- Molecular Formula
- C11H19NO4
- Molecular Mass
- 229.28 g/mol
Identifiers
CAS Registry Number
56502-01-3
SMILES
CC(C)(C)OC(=O)N1CCC[C@H]1CC(=O)O
InChI Key
GDWKIRLZWQQMIE-QMMMGPOBSA-N
InChI
InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-6-4-5-8(12)7-9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m0/s1
Names and Synonyms
- (2S)-1-[(1,1-Dimethylethoxy)Carbonyl]-2-Pyrrolidineacetic Acid Synonym
- 2-Pyrrolidineacetic acid, 1-[(1,1-dimethylethoxy)carbonyl]-, (2S)- Synonym
- (S)-[1-(tert-Butoxycarbonyl)pyrrolidin-2-yl]acetic acid Synonym
- (S)-2-[1-(tert-Butoxycarbonyl)pyrrolidin-2-yl]ethanoic acid Synonym
- (S)-2-[1-(tert-Butoxycarbonyl)pyrrolidin-2-yl]acetic acid Synonym
- L-Boc-β-homoproline Synonym
- [(2S)-1-(tert-Butoxycarbonyl)pyrrolidin-2-yl]acetic acid Synonym
- 2-[(2S)-1-(tert-Butoxycarbonyl)pyrrolidin-2-yl]acetic acid Synonym
- 2-[(2S)-1-[(tert-Butoxy)carbonyl]pyrrolidin-2-yl]acetic acid Synonym
- 2-[(2S)-1-[(2-Methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid Synonym
- 2-Pyrrolidineacetic acid, 1-[(1,1-dimethylethoxy)carbonyl]-, (S)- Synonym
- (2S)-1-[(1,1-Dimethylethoxy)carbonyl]-2-pyrrolidineacetic acid Synonym
- (S)-1-(tert-Butoxycarbonyl)-2-pyrrolidineacetic acid Synonym
- (S)-2-Carboxymethylpyrrolidine-1-carboxylic acid tert-butyl ester Synonym
- (S)-2-(Carboxymethyl)pyrrolidine-1-carboxylic acid tert-butyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.28 g/mol | CAS Common Chemistry |
| 229.27599999999995 g/mol | RDKit | |
| 229.276 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCCC1CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-6-4-5-8(12)7-9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GDWKIRLZWQQMIE-QMMMGPOBSA-N | CAS Common Chemistry |
| Melting Point | 98 °C | CAS Common Chemistry |
| Name | (2S)-1-[(1,1-Dimethylethoxy)carbonyl]-2-pyrrolidineacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.84 Ų | RDKit |
| 66.61 Ų | chempirical lib | |
| LogP | 1.8606 | RDKit |
| Molar Refractivity | 58.21480000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 229.131408088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 229.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H19NO4.
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1-(1,1-Dimethylethyl) (3R)-1,3-Piperidinedicarboxylate
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(R)-Boc-2-Methylproline
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(3S)-1-[(1,1-Dimethylethoxy)Carbonyl]-3-Pyrrolidineacetic Acid
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Cyclopentanecarboxylic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-, (1S,3R)-
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