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1-[(Tert-Butoxycarbonyl)Amino]Cyclopropanecarboxylic Acid
CAS: 88950-64-5 | C9H15NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88950-64-5
Molecular Formula:
C9H15NO4
Molecular Mass:
201.22 g/mol
Names and Synonyms:
1-[(Tert-Butoxycarbonyl)Amino]Cyclopropanecarboxylic Acid
Cyclopropanecarboxylic acid, 1-[[(1,1-dimethylethoxy)carbonyl]amino]-
1-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclopropanecarboxylic acid
1-[(tert-Butoxycarbonyl)amino]cyclopropanecarboxylic acid
N-tert-Butoxycarbonyl 1-amino-1-cyclopropanecarboxylic acid
1-[N-(tert-Butoxycarbonyl)amino]cyclopropanecarboxylic acid
1-(Tert-Butoxycarbonylamino)cyclopropanecarboxylic acid
1-(Boc-amino)cyclopropanecarboxylic acid
Boc-Acpc-OH
1-[[(tert-Butoxy)carbonyl]amino]cyclopropane-1-carboxylic acid
1-[(2-Methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
Identifiers:
SMILES:
CC(C)(C)OC(O)=NC1(C(=O)O)CC1
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)
Key Properties
Melting Point
174.4-175.3 °C @ Solvent: Toluene
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.22 g/mol | CAS Common Chemistry |
| 201.22199999999995 g/mol | RDKit | |
| 201.10010796 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 |
| Molar Refractivity | 50.50260000000002 | RDKit |
