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]1[C@@H]([C@@H](CN(C1=O)CC2=CC=CC=C2)O)C3=CC=C(C=C3)C
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
MW367.40 g/mol
LogP2.90
Rot. Bonds6

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 367.40 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 Weight367.40 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]1[C@@H]([C@@H](CN(C1=O)CC2=CC=CC=C2)O)C3=CC=C(C=C3)C
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
XLogP2.90
TPSA66.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity508

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.90
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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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]1[C@@H]([C@@H](CN(C1=O)CC2=CC=CC=C2)O)C3=CC=C(C=C3)C.
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 367.40 g/mol, XLogP of 2.90, 6 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).