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2-Piperidinecarboxylic Acid, 5-[(Phenylmethoxy)Amino]-, Phenylmethyl Ester, (2S,5R)-, Ethanedioate (1:1)
CAS: 1171080-45-7 | C22H26N2O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1171080-45-7
Molecular Formula:
C22H26N2O7
Molecular Mass:
430.46 g/mol
Names and Synonyms:
2-Piperidinecarboxylic Acid, 5-[(Phenylmethoxy)Amino]-, Phenylmethyl Ester, (2S,5R)-, Ethanedioate (1:1)
2-Piperidinecarboxylic acid, 5-[(phenylmethoxy)amino]-, phenylmethyl ester, (2S,5R)-, ethanedioate (1:1)
Identifiers:
SMILES:
O=C(O)C(=O)O.O=C(OCc1ccccc1)[C@@H]1CC[C@@H](NOCc2ccccc2)CN1
InChI:
InChI=1S/C20H24N2O3.C2H2O4/c23-20(24-14-16-7-3-1-4-8-16)19-12-11-18(13-21-19)22-25-15-17-9-5-2-6-10-17;3-1(4)2(5)6/h1-10,18-19,21-22H,11-15H2;(H,3,4)(H,5,6)/t18-,19+;/m1./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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5
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 | 430.46 g/mol | CAS Common Chemistry |
| 430.45700000000016 g/mol | RDKit | |
| 430.174001172 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(=O)O.O=C(OCC=1C=CC=CC1)C2NCC(NOCC=3C=CC=CC3)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C20H24N2O3.C2H2O4/c23-20(24-14-16-7-3-1-4-8-16)19-12-11-18(13-21-19)22-25-15-17-9-5-2-6-10-17;3-1(4)2(5)6/h1-10,18-19,21-22H,11-15H2;(H,3,4)(H,5,6)/t18-,19+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AMOSSTKBTVKFNW-VOMIJIAVSA-N | CAS Common Chemistry |
| Name | 2-Piperidinecarboxylic acid, 5-[(phenylmethoxy)amino]-, phenylmethyl ester, (2S,5R)-, ethanedioate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 134.19 Ų | RDKit |
| LogP | 1.727399999999999 | RDKit |
| Molar Refractivity | 110.68900000000005 | RDKit |
