methyl (2R,3S)-2-(benzylcarbamoyl)-1-[(1R)-2-hydroxy-1-phenylethyl]-6-oxopiperidine-3-carboxylate

C23H26N2O5 — CID 71567821

IUPACmethyl (2R,3S)-2-(benzylcarbamoyl)-1-[(1R)-2-hydroxy-1-phenylethyl]-6-oxopiperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCC(=O)N([C@@H](CO)c2ccccc2)[C@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C23H26N2O5/c1-30-23(29)18-12-13-20(27)25(19(15-26)17-10-6-3-7-11-17)21(18)22(28)24-14-16-8-4-2-5-9-16/h2-11,18-19,21,26H,12-15H2,1H3,(H,24,28)/t18-,19-,21+/m0/s1
InChIKeyXPDDMKCAHQYFFH-IRFCIJBXSA-N
MW410.47 g/mol
LogP1.82
Rot. Bonds7

About methyl (2R,3S)-2-(benzylcarbamoyl)-1-[(1R)-2-hydroxy-1-phenylethyl]-6-oxopiperidine-3-carboxylate

methyl (2R,3S)-2-(benzylcarbamoyl)-1-[(1R)-2-hydroxy-1-phenylethyl]-6-oxopiperidine-3-carboxylate (PubChem CID 71567821) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is methyl (2R,3S)-2-(benzylcarbamoyl)-1-[(1R)-2-hydroxy-1-phenylethyl]-6-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-(benzylcarbamoyl)-1-[(1R)-2-hydroxy-1-phenylethyl]-6-oxopiperidine-3-carboxylate
PubChem CID71567821
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Namemethyl (2R,3S)-2-(benzylcarbamoyl)-1-[(1R)-2-hydroxy-1-phenylethyl]-6-oxopiperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCC(=O)N([C@@H](CO)c2ccccc2)[C@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C23H26N2O5/c1-30-23(29)18-12-13-20(27)25(19(15-26)17-10-6-3-7-11-17)21(18)22(28)24-14-16-8-4-2-5-9-16/h2-11,18-19,21,26H,12-15H2,1H3,(H,24,28)/t18-,19-,21+/m0/s1
InChIKeyXPDDMKCAHQYFFH-IRFCIJBXSA-N
XLogP1.82
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2R,3S)-2-(benzylcarbamoyl)-1-[(1R)-2-hydroxy-1-phenylethyl]-6-oxopiperidine-3-carboxylate with MolForge

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Related Compounds

(2S)-N-benzyl-1-(hydroxymethyl)-5-oxopyrrolidine-2-carboxamide
CID 15682110
(5S)-5-butyl-1-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidin-2-one
CID 11276994
(5R)-5-(4-bromophenyl)-1-(2-hydroxy-1-phenylethyl)pyrrolidin-2-one
CID 174483543
(5S)-1-[(1S)-2-hydroxy-1-phenylethyl]-5-prop-2-enylpyrrolidin-2-one
CID 11357004
ethyl (5S,6R,7R)-2-(benzylcarbamoyl)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23838771
(2R,3R)-N-benzyl-2-(2-chlorophenyl)-1-ethyl-6-oxopiperidine-3-carboxamide
CID 110086831
N-benzyl-1-(4-methylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 110373746
(5S,6S,7R)-6-N-benzyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981272
methyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-(2-methoxy-2-oxoethyl)pyrrolidin-2-yl]acetate
CID 101453198
(2S)-N-benzyl-2-methylcyclopropane-1-carboxamide
CID 164843692
(3S)-N-benzyl-3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenylpropanamide
CID 98304908
methyl 2-[5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]acetate
CID 70631589

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-(benzylcarbamoyl)-1-[(1R)-2-hydroxy-1-phenylethyl]-6-oxopiperidine-3-carboxylate?
The IUPAC name of methyl (2R,3S)-2-(benzylcarbamoyl)-1-[(1R)-2-hydroxy-1-phenylethyl]-6-oxopiperidine-3-carboxylate (CID 71567821) is methyl (2R,3S)-2-(benzylcarbamoyl)-1-[(1R)-2-hydroxy-1-phenylethyl]-6-oxopiperidine-3-carboxylate.
What is the SMILES notation for methyl (2R,3S)-2-(benzylcarbamoyl)-1-[(1R)-2-hydroxy-1-phenylethyl]-6-oxopiperidine-3-carboxylate?
The canonical SMILES for methyl (2R,3S)-2-(benzylcarbamoyl)-1-[(1R)-2-hydroxy-1-phenylethyl]-6-oxopiperidine-3-carboxylate is COC(=O)[C@H]1CCC(=O)N([C@@H](CO)c2ccccc2)[C@H]1C(=O)NCc1ccccc1.
What is the InChIKey of methyl (2R,3S)-2-(benzylcarbamoyl)-1-[(1R)-2-hydroxy-1-phenylethyl]-6-oxopiperidine-3-carboxylate?
The InChIKey is XPDDMKCAHQYFFH-IRFCIJBXSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-30-23(29)18-12-13-20(27)25(19(15-26)17-10-6-3-7-11-17)21(18)22(28)24-14-16-8-4-2-5-9-16/h2-11,18-19,21,26H,12-15H2,1H3,(H,24,28)/t18-,19-,21+/m0/s1.
What are the key properties of methyl (2R,3S)-2-(benzylcarbamoyl)-1-[(1R)-2-hydroxy-1-phenylethyl]-6-oxopiperidine-3-carboxylate?
methyl (2R,3S)-2-(benzylcarbamoyl)-1-[(1R)-2-hydroxy-1-phenylethyl]-6-oxopiperidine-3-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-(benzylcarbamoyl)-1-[(1R)-2-hydroxy-1-phenylethyl]-6-oxopiperidine-3-carboxylate is sourced from PubChem (CID 71567821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).