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Molecule
1-[(Tert-Butoxycarbonyl)Amino]Cyclopropanecarboxylic Acid
CAS: 88950-64-5 · C9H15NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 88950-64-5
- Molecular Formula
- C9H15NO4
- Molecular Mass
- 201.22 g/mol
Identifiers
CAS Registry Number
88950-64-5
SMILES
CC(C)(C)OC(O)=NC1(C(=O)O)CC1
InChI Key
DSKCOVBHIFAJRI-UHFFFAOYSA-N
InChI
InChI=1S/C9H15NO4/c1-8(2,3)14-7(13)10-9(4-5-9)6(11)12/h4-5H2,1-3H3,(H,10,13)(H,11,12)
Names and Synonyms
- 1-[(Tert-Butoxycarbonyl)Amino]Cyclopropanecarboxylic Acid Systematic Name
- Cyclopropanecarboxylic acid, 1-[[(1,1-dimethylethoxy)carbonyl]amino]- Synonym
- 1-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclopropanecarboxylic acid Synonym
- 1-[(tert-Butoxycarbonyl)amino]cyclopropanecarboxylic acid Synonym
- N-tert-Butoxycarbonyl 1-amino-1-cyclopropanecarboxylic acid Synonym
- 1-[N-(tert-Butoxycarbonyl)amino]cyclopropanecarboxylic acid Synonym
- 1-(Tert-Butoxycarbonylamino)cyclopropanecarboxylic acid Synonym
- 1-(Boc-amino)cyclopropanecarboxylic acid Synonym
- Boc-Acpc-OH Synonym
- 1-[[(tert-Butoxy)carbonyl]amino]cyclopropane-1-carboxylic acid Synonym
- 1-[(2-Methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.22 g/mol | CAS Common Chemistry |
| 201.22199999999995 g/mol | RDKit | |
| 201.222 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC1(C(=O)O)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H15NO4/c1-8(2,3)14-7(13)10-9(4-5-9)6(11)12/h4-5H2,1-3H3,(H,10,13)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=DSKCOVBHIFAJRI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 174.4-175.3 °C @ Solvent: Toluene | CAS Common Chemistry |
| Name | 1-[(tert-Butoxycarbonyl)amino]cyclopropanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 1.3326999999999998 | RDKit |
| 1.3327 | RDKit | |
| 1.39 | chempirical lib | |
| Molar Refractivity | 50.50260000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 201.10010796 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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 = 201.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H15NO4.
