ethyl (3S,4R,5S)-1-benzyl-5-hydroxy-4-(4-methylphenyl)-2-oxopiperidine-3-carboxylate

C22H25NO4 — CID 127050789

IUPACethyl (3S,4R,5S)-1-benzyl-5-hydroxy-4-(4-methylphenyl)-2-oxopiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)C[C@@H](O)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C22H25NO4/c1-3-27-22(26)20-19(17-11-9-15(2)10-12-17)18(24)14-23(21(20)25)13-16-7-5-4-6-8-16/h4-12,18-20,24H,3,13-14H2,1-2H3/t18-,19-,20+/m1/s1
InChIKeyRMNQJZHCXIMRHQ-AQNXPRMDSA-N
MW367.45 g/mol
LogP2.66
Rot. Bonds5

About ethyl (3S,4R,5S)-1-benzyl-5-hydroxy-4-(4-methylphenyl)-2-oxopiperidine-3-carboxylate

ethyl (3S,4R,5S)-1-benzyl-5-hydroxy-4-(4-methylphenyl)-2-oxopiperidine-3-carboxylate (PubChem CID 127050789) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is ethyl (3S,4R,5S)-1-benzyl-5-hydroxy-4-(4-methylphenyl)-2-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R,5S)-1-benzyl-5-hydroxy-4-(4-methylphenyl)-2-oxopiperidine-3-carboxylate
PubChem CID127050789
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Nameethyl (3S,4R,5S)-1-benzyl-5-hydroxy-4-(4-methylphenyl)-2-oxopiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)C[C@@H](O)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C22H25NO4/c1-3-27-22(26)20-19(17-11-9-15(2)10-12-17)18(24)14-23(21(20)25)13-16-7-5-4-6-8-16/h4-12,18-20,24H,3,13-14H2,1-2H3/t18-,19-,20+/m1/s1
InChIKeyRMNQJZHCXIMRHQ-AQNXPRMDSA-N
XLogP2.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Lansamide 4
CID 10519101
ethyl (3S,4R,5S)-1-benzyl-2-oxo-4-phenyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate
CID 127048541
ethyl (3S,4R)-1-benzyl-2-oxo-4-phenylpiperidine-3-carboxylate
CID 127051061
ethyl (3S,4R,5S)-1-benzyl-5-hydroxy-2-oxo-4-phenylpiperidine-3-carboxylate
CID 127052312
ethyl (3S,4R,5S)-1-benzyl-4-(4-fluorophenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate
CID 127052313
ethyl (3S,4R,5S)-1-benzyl-4-(4-fluorophenyl)-5-hydroxy-2-oxopiperidine-3-carboxylate
CID 127052316
ethyl (3S,4R,5S)-1-benzyl-4-(4-methylphenyl)-2-oxo-5-(2,2,6,6-tetramethylpiperidin-1-yl)oxypiperidine-3-carboxylate
CID 127052317
(3S,4S,5R,6R)-3-hydroxy-6-methoxy-1-methyl-4,5-diphenylpiperidin-2-one
CID 134716593
ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-6-hydroxy-2-oxopiperidine-3-carboxylate
CID 134945133
1-Benzyl-3-[hydroxy-(4-methylphenyl)methyl]piperidin-2-one
CID 76330578
Ethyl 1-benzyl-4-(4-fluorophenyl)-2-oxopiperidine-3-carboxylate
CID 9950529
dipropan-2-yl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate
CID 25155726

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R,5S)-1-benzyl-5-hydroxy-4-(4-methylphenyl)-2-oxopiperidine-3-carboxylate?
The IUPAC name of ethyl (3S,4R,5S)-1-benzyl-5-hydroxy-4-(4-methylphenyl)-2-oxopiperidine-3-carboxylate (CID 127050789) is ethyl (3S,4R,5S)-1-benzyl-5-hydroxy-4-(4-methylphenyl)-2-oxopiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R,5S)-1-benzyl-5-hydroxy-4-(4-methylphenyl)-2-oxopiperidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4R,5S)-1-benzyl-5-hydroxy-4-(4-methylphenyl)-2-oxopiperidine-3-carboxylate is CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)C[C@@H](O)[C@H]1c1ccc(C)cc1.
What is the InChIKey of ethyl (3S,4R,5S)-1-benzyl-5-hydroxy-4-(4-methylphenyl)-2-oxopiperidine-3-carboxylate?
The InChIKey is RMNQJZHCXIMRHQ-AQNXPRMDSA-N. The full InChI is InChI=1S/C22H25NO4/c1-3-27-22(26)20-19(17-11-9-15(2)10-12-17)18(24)14-23(21(20)25)13-16-7-5-4-6-8-16/h4-12,18-20,24H,3,13-14H2,1-2H3/t18-,19-,20+/m1/s1.
What are the key properties of ethyl (3S,4R,5S)-1-benzyl-5-hydroxy-4-(4-methylphenyl)-2-oxopiperidine-3-carboxylate?
ethyl (3S,4R,5S)-1-benzyl-5-hydroxy-4-(4-methylphenyl)-2-oxopiperidine-3-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R,5S)-1-benzyl-5-hydroxy-4-(4-methylphenyl)-2-oxopiperidine-3-carboxylate is sourced from PubChem (CID 127050789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).