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Molecule
(3S)-1-[(1,1-Dimethylethoxy)Carbonyl]-3-Pyrrolidineacetic Acid
CAS: 204688-61-9 · C11H19NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 204688-61-9
- Molecular Formula
- C11H19NO4
- Molecular Mass
- 229.28 g/mol
Identifiers
CAS Registry Number
204688-61-9
SMILES
CC(C)(C)OC(=O)N1CC[C@@H](CC(=O)O)C1
InChI Key
SKEXQIJIXQSFRX-QMMMGPOBSA-N
InChI
InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-5-4-8(7-12)6-9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m0/s1
Names and Synonyms
- (3S)-1-[(1,1-Dimethylethoxy)Carbonyl]-3-Pyrrolidineacetic Acid Synonym
- 3-Pyrrolidineacetic acid, 1-[(1,1-dimethylethoxy)carbonyl]-, (3S)- Synonym
- 3-Pyrrolidineacetic acid, 1-[(1,1-dimethylethoxy)carbonyl]-, (S)- Synonym
- (3S)-1-[(1,1-Dimethylethoxy)carbonyl]-3-pyrrolidineacetic acid Synonym
- (S)-1-tert-Butoxycarbonylpyrrolidine-3-acetic acid Synonym
- (S)-2-[1-(tert-Butoxycarbonyl)pyrrolidin-3-yl]ethanoic acid Synonym
- (S)-3-(Carboxymethyl)pyrrolidine-1-carboxylic acid tert-butyl ester Synonym
- (S)-2-(1-(tert-Butoxycarbonyl)pyrrolidin-3-yl)acetic acid Synonym
- (S)-1-Boc-3-Carboxymethylpyrrolidine Synonym
- 2-[(3S)-1-[(tert-Butoxy)carbonyl]pyrrolidin-3-yl]acetic acid Synonym
- 2-[(3S)-1-[(2-Methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid Synonym
- 3-Pyrrolidineacetic acid 1-[(1,1-dimethylethoxy)carbonyl]-, (3S)- Synonym
- 2-[(3S)-1-tert-Butoxycarbonylpyrrolidin-3-yl]acetic acid 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)N1CCC(CC(=O)O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-5-4-8(7-12)6-9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SKEXQIJIXQSFRX-QMMMGPOBSA-N | CAS Common Chemistry |
| Name | (3S)-1-[(1,1-Dimethylethoxy)carbonyl]-3-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 | 1.7181 | RDKit |
| Molar Refractivity | 58.16680000000004 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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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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20
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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
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1-(1,1-Dimethylethyl) (3R)-1,3-Piperidinedicarboxylate
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(R)-Boc-2-Methylproline
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Cyclopentanecarboxylic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-, (1S,3R)-
CAS 261165-05-3
1-Tert-Butoxycarbonylaminocyclopentanecarboxylic Acid
CAS 35264-09-6
