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Molecule
Phenylmethyl (3S)-3-Methyl-1-Piperazinecarboxylate
CAS: 612493-87-5 · C13H18N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 612493-87-5
- Molecular Formula
- C13H18N2O2
- Molecular Mass
- 234.30 g/mol
Identifiers
CAS Registry Number
612493-87-5
SMILES
C[C@H]1CN(C(=O)OCc2ccccc2)CCN1
InChI Key
JRPIQMPFKMFAOX-NSHDSACASA-N
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
Names and Synonyms
- Phenylmethyl (3S)-3-Methyl-1-Piperazinecarboxylate Common Name
- 1-Piperazinecarboxylic acid, 3-methyl-, phenylmethyl ester, (3S)- Synonym
- Phenylmethyl (3S)-3-methyl-1-piperazinecarboxylate Synonym
- Benzyl (3S)-3-methylpiperazine-1-carboxylate Synonym
- (S)-1-Benzyloxycarbonyl-3-methylpiperazine Synonym
- (3S)-1-Benzyloxycarbonyl-3-methylpiperazine Synonym
- (S)-4-Cbz-2-methylpiperazine Synonym
- 1-Piperazinecarboxylic acid 3-methyl-, phenylmethyl ester (3S)- Synonym
- (S)-Benzyl 3-methylpiperazine-1-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.30 g/mol | CAS Common Chemistry |
| 234.299 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 |
| 41.34 Ų | chempirical lib | |
| LogP | 1.6169 | RDKit |
| Molar Refractivity | 65.66470000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 234.136827816 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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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.
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MW = 234.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H18N2O2.
