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Phenylmethyl (3S)-3-Methyl-1-Piperazinecarboxylate
CAS: 612493-87-5 | C13H18N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
612493-87-5
Molecular Formula:
C13H18N2O2
Molecular Mass:
234.30 g/mol
Names and Synonyms:
Phenylmethyl (3S)-3-Methyl-1-Piperazinecarboxylate
1-Piperazinecarboxylic acid, 3-methyl-, phenylmethyl ester, (3S)-
Phenylmethyl (3S)-3-methyl-1-piperazinecarboxylate
Benzyl (3S)-3-methylpiperazine-1-carboxylate
(S)-1-Benzyloxycarbonyl-3-methylpiperazine
(3S)-1-Benzyloxycarbonyl-3-methylpiperazine
(S)-4-Cbz-2-methylpiperazine
1-Piperazinecarboxylic acid 3-methyl-, phenylmethyl ester (3S)-
(S)-Benzyl 3-methylpiperazine-1-carboxylate
Identifiers:
SMILES:
C[C@H]1CN(C(=O)OCc2ccccc2)CCN1
InChI:
InChI=1S/C13H18N2O2/c1-11-9-15(8-7-14-11)13(16)17-10-12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3/t11-/m0/s1
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 |
|---|
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 | 234.30 g/mol | CAS Common Chemistry |
| 234.299 g/mol | RDKit | |
| 234.136827816 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)N2CCNC(C)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H18N2O2/c1-11-9-15(8-7-14-11)13(16)17-10-12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JRPIQMPFKMFAOX-NSHDSACASA-N | CAS Common Chemistry |
| Name | Phenylmethyl (3S)-3-methyl-1-piperazinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.57 Ų | RDKit |
| LogP | 1.6169 | RDKit |
| Molar Refractivity | 65.66470000000004 | RDKit |
