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1-Piperidinecarboxylic Acid, 4-(Chlorocarbonyl)-, Phenylmethyl Ester
CAS: 10314-99-5 | C14H16ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10314-99-5
Molecular Formula:
C14H16ClNO3
Molecular Mass:
281.74 g/mol
Names and Synonyms:
1-Piperidinecarboxylic Acid, 4-(Chlorocarbonyl)-, Phenylmethyl Ester
1-Piperidinecarboxylic acid, 4-(chlorocarbonyl)-, phenylmethyl ester
1-Piperidinecarboxylic acid, 4-(chloroformyl)-, benzyl ester
1-(Benzyloxycarbonyl)-4-piperidinecarbonyl chloride
N-(Benzyloxycarbonyl)piperidine-4-carbonyl chloride
Benzyl 4-(chloroformyl)-1-piperidinecarboxylic acid
Phenylmethyl 4-(chlorocarbonyl)-1-piperidinecarboxylate
Benzyl 4-(chlorocarbonyl)piperidine-1-carboxylate
4-Chlorocarbonyl-piperidine-1-carboxylic acid benzyl ester
N-Cbz-4-piperidinecarbonyl chloride
Identifiers:
SMILES:
O=C(Cl)C1CCN(C(=O)OCc2ccccc2)CC1
InChI:
InChI=1S/C14H16ClNO3/c15-13(17)12-6-8-16(9-7-12)14(18)19-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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 |
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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 | 281.74 g/mol | CAS Common Chemistry |
| 281.7390000000001 g/mol | RDKit | |
| 281.081871052 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)N2CCC(C(=O)Cl)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H16ClNO3/c15-13(17)12-6-8-16(9-7-12)14(18)19-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KUBUQFFBRSHOMJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Piperidinecarboxylic acid, 4-(chlorocarbonyl)-, phenylmethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.61 Ų | RDKit |
| LogP | 2.800600000000001 | RDKit |
| Molar Refractivity | 71.78400000000003 | RDKit |
