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Molecule
1-(1,1-Dimethylethyl) (3R)-1,3-Pyrrolidinedicarboxylate
CAS: 72925-16-7 · C10H17NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 72925-16-7
- Molecular Formula
- C10H17NO4
- Molecular Mass
- 215.25 g/mol
Identifiers
CAS Registry Number
72925-16-7
SMILES
CC(C)(C)OC(=O)N1CC[C@@H](C(=O)O)C1
InChI Key
HRMRQBJUFWFQLX-SSDOTTSWSA-N
InChI
InChI=1S/C10H17NO4/c1-10(2,3)15-9(14)11-5-4-7(6-11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)/t7-/m1/s1
Names and Synonyms
- 1-(1,1-Dimethylethyl) (3R)-1,3-Pyrrolidinedicarboxylate Synonym
- 1,3-Pyrrolidinedicarboxylic acid, 1-(1,1-dimethylethyl) ester, (3R)- Synonym
- 1,3-Pyrrolidinedicarboxylic acid, 1-(1,1-dimethylethyl) ester, (R)- Synonym
- 1-(1,1-Dimethylethyl) (3R)-1,3-pyrrolidinedicarboxylate Synonym
- (3R)-1-(tert-Butoxycarbonyl)-3-pyrrolidinecarboxylic acid Synonym
- (R)-1-(tert-Butoxycarbonyl)pyrrolidine-3-carboxylic acid Synonym
- (3R)-1-[[(1,1-Dimethylethyl)oxy]carbonyl]-3-pyrrolidinecarboxylic acid Synonym
- (R)-1-(tert-Butoxycarbonyl)pyrrolidine-3-carboxylic acid Synonym
- (3R)-1-[(2-Methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid Synonym
- (3R)-1-tert-Butoxycarbonylpyrrolidine-3-carboxylic acid Synonym
- (R)-1-Boc-pyrrolidine-3-carboxylic Acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.25 g/mol | CAS Common Chemistry |
| 215.24899999999997 g/mol | RDKit | |
| 215.249 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCC(C(=O)O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H17NO4/c1-10(2,3)15-9(14)11-5-4-7(6-11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)/t7-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HRMRQBJUFWFQLX-SSDOTTSWSA-N | CAS Common Chemistry |
| Melting Point | 139-141 °C | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethyl) (3R)-1,3-pyrrolidinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.84 Ų | RDKit |
| 66.61 Ų | chempirical lib | |
| LogP | 1.328 | RDKit |
| Molar Refractivity | 53.54980000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 215.115758024 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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0 ppm
| 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.
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MW = 215.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H17NO4.
