(5S)-5-[(S)-[(1R,2R)-2-hydroxycyclohexyl]-(4-methoxyphenyl)methyl]pyrrolidin-2-one

C18H25NO3 — CID 101472092

IUPAC(5S)-5-[(S)-[(1R,2R)-2-hydroxycyclohexyl]-(4-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc([C@H]([C@H]2CCCC[C@H]2O)[C@@H]2CCC(=O)N2)cc1
InChIInChI=1S/C18H25NO3/c1-22-13-8-6-12(7-9-13)18(15-10-11-17(21)19-15)14-4-2-3-5-16(14)20/h6-9,14-16,18,20H,2-5,10-11H2,1H3,(H,19,21)/t14-,15-,16+,18+/m0/s1
InChIKeyXIZNDGDQETVJEX-LISAXSMJSA-N
MW303.40 g/mol
LogP2.61
Rot. Bonds4

About (5S)-5-[(S)-[(1R,2R)-2-hydroxycyclohexyl]-(4-methoxyphenyl)methyl]pyrrolidin-2-one

(5S)-5-[(S)-[(1R,2R)-2-hydroxycyclohexyl]-(4-methoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 101472092) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is (5S)-5-[(S)-[(1R,2R)-2-hydroxycyclohexyl]-(4-methoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[(S)-[(1R,2R)-2-hydroxycyclohexyl]-(4-methoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID101472092
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name(5S)-5-[(S)-[(1R,2R)-2-hydroxycyclohexyl]-(4-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc([C@H]([C@H]2CCCC[C@H]2O)[C@@H]2CCC(=O)N2)cc1
InChIInChI=1S/C18H25NO3/c1-22-13-8-6-12(7-9-13)18(15-10-11-17(21)19-15)14-4-2-3-5-16(14)20/h6-9,14-16,18,20H,2-5,10-11H2,1H3,(H,19,21)/t14-,15-,16+,18+/m0/s1
InChIKeyXIZNDGDQETVJEX-LISAXSMJSA-N
XLogP2.61
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (5S)-5-[(S)-[(1R,2R)-2-hydroxycyclohexyl]-(4-methoxyphenyl)methyl]pyrrolidin-2-one with MolForge

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Related Compounds

3-(4-methoxyphenyl)-3-(5-oxopyrrolidin-2-yl)propanoic acid
CID 23324923
(5R)-5-[(S)-hydroxy-(3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 135016515
5-(1-hydroxyethyl)pyrrolidin-2-one
CID 15129755
2-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]cyclohexan-1-ol
CID 81371394
methyl (2R)-2-(4-methoxyphenyl)-2-[(2R)-piperidin-2-yl]acetate
CID 10587632
ethane;(4-methoxyphenyl)-pyrrolidin-2-ylmethanol
CID 142507524
5-oxo-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 75518874
(4-methoxyphenyl)-(2-nitrocyclohexyl)methanol
CID 586341
(4-methoxyphenyl)-[2-(methylamino)cyclohexyl]methanol
CID 117066669
2-[bromo(cyclohexyl)methyl]-6-methoxynaphthalene
CID 63444266
1-cyclopentyl-2-(4-methoxyphenyl)sulfanylethanone
CID 58762545
1,5-di(cyclobutyl)-1,5-bis(4-methoxyphenyl)pentan-3-one
CID 73011547

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(S)-[(1R,2R)-2-hydroxycyclohexyl]-(4-methoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[(S)-[(1R,2R)-2-hydroxycyclohexyl]-(4-methoxyphenyl)methyl]pyrrolidin-2-one (CID 101472092) is (5S)-5-[(S)-[(1R,2R)-2-hydroxycyclohexyl]-(4-methoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[(S)-[(1R,2R)-2-hydroxycyclohexyl]-(4-methoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[(S)-[(1R,2R)-2-hydroxycyclohexyl]-(4-methoxyphenyl)methyl]pyrrolidin-2-one is COc1ccc([C@H]([C@H]2CCCC[C@H]2O)[C@@H]2CCC(=O)N2)cc1.
What is the InChIKey of (5S)-5-[(S)-[(1R,2R)-2-hydroxycyclohexyl]-(4-methoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is XIZNDGDQETVJEX-LISAXSMJSA-N. The full InChI is InChI=1S/C18H25NO3/c1-22-13-8-6-12(7-9-13)18(15-10-11-17(21)19-15)14-4-2-3-5-16(14)20/h6-9,14-16,18,20H,2-5,10-11H2,1H3,(H,19,21)/t14-,15-,16+,18+/m0/s1.
What are the key properties of (5S)-5-[(S)-[(1R,2R)-2-hydroxycyclohexyl]-(4-methoxyphenyl)methyl]pyrrolidin-2-one?
(5S)-5-[(S)-[(1R,2R)-2-hydroxycyclohexyl]-(4-methoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 303.40 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(S)-[(1R,2R)-2-hydroxycyclohexyl]-(4-methoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 101472092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).