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Molecule
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
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Basic Information
- CAS Registry Number
- 907606-68-2
- Molecular Formula
- C14H23NO6
- Molecular Mass
- 301.34 g/mol
Identifiers
CAS Registry Number
907606-68-2
SMILES
CC(C)(C)OC(=O)[C@H]1NC[C@@H]2CCC[C@@H]21.O=C(O)C(=O)O
InChI Key
ZCTXDLWZMFBZEV-PUBMXKGKSA-N
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
Names and Synonyms
- Cyclopenta[C]Pyrrole-1-Carboxylic Acid, Octahydro-, 1,1-Dimethylethyl Ester, (1S,3Ar,6As)-, Ethanedioate (1:1) Synonym
- Cyclopenta[c]pyrrole-1-carboxylic acid, octahydro-, 1,1-dimethylethyl ester, (1S,3aR,6aS)-, ethanedioate (1:1) Synonym
- (1S,3aR,6aS)-Octahydrocyclopenta[c]pyrrole-1-carboxylic acid tert-butyl ester oxalate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 301.34 g/mol | CAS Common Chemistry |
| 301.339 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 |
| 112.93 Ų | RDKit | |
| LogP | 0.871800000000001 | RDKit |
| 0.8718 | RDKit | |
| Molar Refractivity | 73.73830000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7857 | RDKit |
| 0.79 | chempirical lib | |
| Exact Mass | 301.152537456 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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 = 301.34 g/mol. Edit any field — others recompute live.
