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3-Methyl 1-(Phenylmethyl) 1,3-Piperazinedicarboxylate
CAS: 129799-11-7 | C14H18N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
129799-11-7
Molecular Formula:
C14H18N2O4
Molecular Mass:
278.31 g/mol
Names and Synonyms:
3-Methyl 1-(Phenylmethyl) 1,3-Piperazinedicarboxylate
1,3-Piperazinedicarboxylic acid, 3-methyl 1-(phenylmethyl) ester
3-Methyl 1-(phenylmethyl) 1,3-piperazinedicarboxylate
Methyl 4-(benzyloxycarbonyl)piperazine-2-carboxylate
1-Benzyl 3-methyl piperazine-1,3-dicarboxylate
1-O-Benzyl 3-O-methyl piperazine-1,3-dicarboxylate
Identifiers:
SMILES:
COC(=O)C1CN(C(=O)OCc2ccccc2)CCN1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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3
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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 | 278.31 g/mol | CAS Common Chemistry |
| 278.308 g/mol | RDKit | |
| 278.126657056 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 |
| LogP | 0.7699999999999996 | RDKit |
| Molar Refractivity | 72.00670000000004 | RDKit |
