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Molecule
1-[[(Phenylmethoxy)Carbonyl]Amino]Cyclopropanecarboxylic Acid
CAS: 84677-06-5 · C12H13NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84677-06-5
- Molecular Formula
- C12H13NO4
- Molecular Mass
- 235.24 g/mol
Identifiers
CAS Registry Number
84677-06-5
SMILES
O=C(O)C1(N=C(O)OCc2ccccc2)CC1
InChI Key
KHINKCGJKZSHAJ-UHFFFAOYSA-N
InChI
InChI=1S/C12H13NO4/c14-10(15)12(6-7-12)13-11(16)17-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,16)(H,14,15)
Names and Synonyms
- 1-[[(Phenylmethoxy)Carbonyl]Amino]Cyclopropanecarboxylic Acid Systematic Name
- Cyclopropanecarboxylic acid, 1-[[(phenylmethoxy)carbonyl]amino]- Synonym
- 1-[[(Phenylmethoxy)carbonyl]amino]cyclopropanecarboxylic acid Synonym
- 1-Benzyloxycarbonylaminocyclopropanecarboxylic acid Synonym
- N-Benzyloxycarbonyl-1-aminocyclopropanecarboxylic acid Synonym
- 1-[(Benzyloxycarbonyl)amino]cyclopropane-1-carboxylic acid Synonym
- 1-(Phenylmethoxycarbonylamino)cyclopropane-1-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.24 g/mol | CAS Common Chemistry |
| 235.23899999999998 g/mol | RDKit | |
| 235.239 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC2(C(=O)O)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H13NO4/c14-10(15)12(6-7-12)13-11(16)17-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,16)(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=KHINKCGJKZSHAJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 153-158 °C | CAS Common Chemistry |
| Name | 1-[[(Phenylmethoxy)carbonyl]amino]cyclopropanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 1.7344000000000002 | RDKit |
| 1.7344 | RDKit | |
| Molar Refractivity | 60.89560000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 235.084457896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
External Resources
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MW = 235.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H13NO4.
