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Molecule
3-Methyl 1-(Phenylmethyl) 1,3-Piperazinedicarboxylate
CAS: 129799-11-7 · C14H18N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 129799-11-7
- Molecular Formula
- C14H18N2O4
- Molecular Mass
- 278.31 g/mol
Identifiers
CAS Registry Number
129799-11-7
SMILES
COC(=O)C1CN(C(=O)OCc2ccccc2)CCN1
InChI Key
FYKXWBBQYZXPFB-UHFFFAOYSA-N
InChI
InChI=1S/C14H18N2O4/c1-19-13(17)12-9-16(8-7-15-12)14(18)20-10-11-5-3-2-4-6-11/h2-6,12,15H,7-10H2,1H3
Names and Synonyms
- 3-Methyl 1-(Phenylmethyl) 1,3-Piperazinedicarboxylate Synonym
- 1,3-Piperazinedicarboxylic acid, 3-methyl 1-(phenylmethyl) ester Synonym
- 3-Methyl 1-(phenylmethyl) 1,3-piperazinedicarboxylate Synonym
- Methyl 4-(benzyloxycarbonyl)piperazine-2-carboxylate Synonym
- 1-Benzyl 3-methyl piperazine-1,3-dicarboxylate Synonym
- 1-O-Benzyl 3-O-methyl piperazine-1,3-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.31 g/mol | CAS Common Chemistry |
| 278.308 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)N2CCNC(C(=O)OC)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H18N2O4/c1-19-13(17)12-9-16(8-7-15-12)14(18)20-10-11-5-3-2-4-6-11/h2-6,12,15H,7-10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FYKXWBBQYZXPFB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methyl 1-(phenylmethyl) 1,3-piperazinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 67.87 Ų | RDKit |
| 67.64 Ų | chempirical lib | |
| LogP | 0.7699999999999996 | RDKit |
| 0.77 | RDKit | |
| Molar Refractivity | 72.00670000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 278.126657056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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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 = 278.31 g/mol. Edit any field — others recompute live.
