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(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
Names and Synonyms:
(2S)-1-[(1,1-Dimethylethoxy)Carbonyl]-2-Pyrrolidineacetic Acid
2-Pyrrolidineacetic acid, 1-[(1,1-dimethylethoxy)carbonyl]-, (2S)-
(S)-[1-(tert-Butoxycarbonyl)pyrrolidin-2-yl]acetic acid
(S)-2-[1-(tert-Butoxycarbonyl)pyrrolidin-2-yl]ethanoic acid
(S)-2-[1-(tert-Butoxycarbonyl)pyrrolidin-2-yl]acetic acid
L-Boc-β-homoproline
[(2S)-1-(tert-Butoxycarbonyl)pyrrolidin-2-yl]acetic acid
2-[(2S)-1-(tert-Butoxycarbonyl)pyrrolidin-2-yl]acetic acid
2-[(2S)-1-[(tert-Butoxy)carbonyl]pyrrolidin-2-yl]acetic acid
2-[(2S)-1-[(2-Methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
2-Pyrrolidineacetic acid, 1-[(1,1-dimethylethoxy)carbonyl]-, (S)-
(2S)-1-[(1,1-Dimethylethoxy)carbonyl]-2-pyrrolidineacetic acid
(S)-1-(tert-Butoxycarbonyl)-2-pyrrolidineacetic acid
(S)-2-Carboxymethylpyrrolidine-1-carboxylic acid tert-butyl ester
(S)-2-(Carboxymethyl)pyrrolidine-1-carboxylic acid tert-butyl ester
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1CCC[C@H]1CC(=O)O
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
Key Properties
Melting Point
98 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.28 g/mol | CAS Common Chemistry |
| 229.27599999999995 g/mol | RDKit | |
| 229.131408088 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 |
| LogP | 1.8606 | RDKit |
| Molar Refractivity | 58.21480000000003 | RDKit |
