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(3S)-1-[(1,1-Dimethylethoxy)Carbonyl]-3-Pyrrolidineacetic Acid
CAS: 204688-61-9 | C11H19NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
204688-61-9
Molecular Formula:
C11H19NO4
Molecular Mass:
229.28 g/mol
Names and Synonyms:
(3S)-1-[(1,1-Dimethylethoxy)Carbonyl]-3-Pyrrolidineacetic Acid
3-Pyrrolidineacetic acid, 1-[(1,1-dimethylethoxy)carbonyl]-, (3S)-
3-Pyrrolidineacetic acid, 1-[(1,1-dimethylethoxy)carbonyl]-, (S)-
(3S)-1-[(1,1-Dimethylethoxy)carbonyl]-3-pyrrolidineacetic acid
(S)-1-tert-Butoxycarbonylpyrrolidine-3-acetic acid
(S)-2-[1-(tert-Butoxycarbonyl)pyrrolidin-3-yl]ethanoic acid
(S)-3-(Carboxymethyl)pyrrolidine-1-carboxylic acid tert-butyl ester
(S)-2-(1-(tert-Butoxycarbonyl)pyrrolidin-3-yl)acetic acid
(S)-1-Boc-3-Carboxymethylpyrrolidine
2-[(3S)-1-[(tert-Butoxy)carbonyl]pyrrolidin-3-yl]acetic acid
2-[(3S)-1-[(2-Methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid
3-Pyrrolidineacetic acid 1-[(1,1-dimethylethoxy)carbonyl]-, (3S)-
2-[(3S)-1-tert-Butoxycarbonylpyrrolidin-3-yl]acetic acid
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1CC[C@@H](CC(=O)O)C1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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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)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 |
| LogP | 1.7181 | RDKit |
| Molar Refractivity | 58.16680000000004 | RDKit |
