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Cyclopenta[C]Pyrrole-1-Carboxylic Acid, Octahydro-, 1,1-Dimethylethyl Ester, (1S,3Ar,6As)-, Ethanedioate (1:1)
CAS: 907606-68-2 | C14H23NO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
907606-68-2
Molecular Formula:
C14H23NO6
Molecular Mass:
301.34 g/mol
Names and Synonyms:
Cyclopenta[C]Pyrrole-1-Carboxylic Acid, Octahydro-, 1,1-Dimethylethyl Ester, (1S,3Ar,6As)-, Ethanedioate (1:1)
Cyclopenta[c]pyrrole-1-carboxylic acid, octahydro-, 1,1-dimethylethyl ester, (1S,3aR,6aS)-, ethanedioate (1:1)
(1S,3aR,6aS)-Octahydrocyclopenta[c]pyrrole-1-carboxylic acid tert-butyl ester oxalate
Identifiers:
SMILES:
CC(C)(C)OC(=O)[C@H]1NC[C@@H]2CCC[C@@H]21.O=C(O)C(=O)O
InChI:
InChI=1S/C12H21NO2.C2H2O4/c1-12(2,3)15-11(14)10-9-6-4-5-8(9)7-13-10;3-1(4)2(5)6/h8-10,13H,4-7H2,1-3H3;(H,3,4)(H,5,6)/t8-,9-,10-;/m0./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
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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 | 301.34 g/mol | CAS Common Chemistry |
| 301.339 g/mol | RDKit | |
| 301.152537456 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(=O)O.O=C(OC(C)(C)C)C1NCC2CCCC12 | CAS Common Chemistry |
| InChI | InChI=1S/C12H21NO2.C2H2O4/c1-12(2,3)15-11(14)10-9-6-4-5-8(9)7-13-10;3-1(4)2(5)6/h8-10,13H,4-7H2,1-3H3;(H,3,4)(H,5,6)/t8-,9-,10-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZCTXDLWZMFBZEV-PUBMXKGKSA-N | CAS Common Chemistry |
| Name | Cyclopenta[c]pyrrole-1-carboxylic acid, octahydro-, 1,1-dimethylethyl ester, (1S,3aR,6aS)-, ethanedioate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 112.92999999999999 Ų | RDKit |
| LogP | 0.871800000000001 | RDKit |
| Molar Refractivity | 73.73830000000005 | RDKit |
