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(1S,3R)-3-[[(1,1-Dimethylethoxy)Carbonyl]Amino]Cyclopentanecarboxylic Acid
CAS: 261165-05-3 | C11H19NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
261165-05-3
Molecular Formula:
C11H19NO4
Molecular Mass:
229.28 g/mol
Names and Synonyms:
(1S,3R)-3-[[(1,1-Dimethylethoxy)Carbonyl]Amino]Cyclopentanecarboxylic Acid
Cyclopentanecarboxylic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-, (1S,3R)-
(1S,3R)-3-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclopentanecarboxylic acid
(1S,3R)-3-[(tert-Butoxycarbonyl)amino]cyclopentanecarboxylic acid
(1R,3S)-N-Boc-1-aminocyclopentane-3-carboxylic acid
(1S,4R)-4-(tert-Butoxycarbonylamino)cyclopentane-1-carboxylic acid
(1S,3R)-(+)-3-(tert-Butoxycarbonyl-amino)cyclopentane-1-carboxylic acid
(1S,3R)-3-tert-Butoxycarbonylamino-cyclopentanecarboxylic acid
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@@H]1CC[C@H](C(=O)O)C1
InChI:
InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-8-5-4-7(6-8)9(13)14/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t7-,8+/m0/s1
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)NC1CCC(C(=O)O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-8-5-4-7(6-8)9(13)14/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t7-,8+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RNJQBGXOSAQQDG-JGVFFNPUSA-N | CAS Common Chemistry |
| Name | (1S,3R)-3-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclopentanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 1.9688 | RDKit |
| Molar Refractivity | 59.66660000000003 | RDKit |
