ethyl (3S)-1-[(2R)-2-amino-3-phenylmethoxypropanoyl]-3-benzylpiperidine-3-carboxylate

C25H32N2O4 — CID 10623867

IUPACethyl (3S)-1-[(2R)-2-amino-3-phenylmethoxypropanoyl]-3-benzylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@H](N)COCc2ccccc2)C1
InChIInChI=1S/C25H32N2O4/c1-2-31-24(29)25(16-20-10-5-3-6-11-20)14-9-15-27(19-25)23(28)22(26)18-30-17-21-12-7-4-8-13-21/h3-8,10-13,22H,2,9,14-19,26H2,1H3/t22-,25+/m1/s1
InChIKeyQSOIIUXQOYWNBC-RDGATRHJSA-N
MW424.54 g/mol
LogP2.95
Rot. Bonds9

About ethyl (3S)-1-[(2R)-2-amino-3-phenylmethoxypropanoyl]-3-benzylpiperidine-3-carboxylate

ethyl (3S)-1-[(2R)-2-amino-3-phenylmethoxypropanoyl]-3-benzylpiperidine-3-carboxylate (PubChem CID 10623867) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is ethyl (3S)-1-[(2R)-2-amino-3-phenylmethoxypropanoyl]-3-benzylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(2R)-2-amino-3-phenylmethoxypropanoyl]-3-benzylpiperidine-3-carboxylate
PubChem CID10623867
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Nameethyl (3S)-1-[(2R)-2-amino-3-phenylmethoxypropanoyl]-3-benzylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@H](N)COCc2ccccc2)C1
InChIInChI=1S/C25H32N2O4/c1-2-31-24(29)25(16-20-10-5-3-6-11-20)14-9-15-27(19-25)23(28)22(26)18-30-17-21-12-7-4-8-13-21/h3-8,10-13,22H,2,9,14-19,26H2,1H3/t22-,25+/m1/s1
InChIKeyQSOIIUXQOYWNBC-RDGATRHJSA-N
XLogP2.95
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 3-benzyl-1-(pyrazolidine-4-carbonyl)piperidine-3-carboxylate
CID 74324679
ethyl (3S)-3-benzyl-1-[(2-chlorophenyl)carbamoyl]piperidine-3-carboxylate
CID 26411375
ethyl 3-benzyl-1-[(2,3-dimethylphenyl)carbamoyl]piperidine-3-carboxylate
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9-[(2R)-2-amino-3-phenylmethoxypropanoyl]-2-methyl-4-phenyl-2,9-diazaspiro[4.5]decan-1-one
CID 71060406
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CID 42396158
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CID 12619318
ethyl (3R)-3-benzyl-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]piperidine-3-carboxylate
CID 26331675
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate
CID 26390875
1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(2R)-2-amino-3-phenylmethoxypropanoyl]-3-benzylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(2R)-2-amino-3-phenylmethoxypropanoyl]-3-benzylpiperidine-3-carboxylate (CID 10623867) is ethyl (3S)-1-[(2R)-2-amino-3-phenylmethoxypropanoyl]-3-benzylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(2R)-2-amino-3-phenylmethoxypropanoyl]-3-benzylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(2R)-2-amino-3-phenylmethoxypropanoyl]-3-benzylpiperidine-3-carboxylate is CCOC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@H](N)COCc2ccccc2)C1.
What is the InChIKey of ethyl (3S)-1-[(2R)-2-amino-3-phenylmethoxypropanoyl]-3-benzylpiperidine-3-carboxylate?
The InChIKey is QSOIIUXQOYWNBC-RDGATRHJSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-2-31-24(29)25(16-20-10-5-3-6-11-20)14-9-15-27(19-25)23(28)22(26)18-30-17-21-12-7-4-8-13-21/h3-8,10-13,22H,2,9,14-19,26H2,1H3/t22-,25+/m1/s1.
What are the key properties of ethyl (3S)-1-[(2R)-2-amino-3-phenylmethoxypropanoyl]-3-benzylpiperidine-3-carboxylate?
ethyl (3S)-1-[(2R)-2-amino-3-phenylmethoxypropanoyl]-3-benzylpiperidine-3-carboxylate has a molecular weight of 424.54 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(2R)-2-amino-3-phenylmethoxypropanoyl]-3-benzylpiperidine-3-carboxylate is sourced from PubChem (CID 10623867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).