(3S,5S)-5-butyl-3-(iodomethyl)-1-(4-methoxyphenyl)-3-methylpyrrolidin-2-one

C17H24INO2 — CID 102367501

IUPAC(3S,5S)-5-butyl-3-(iodomethyl)-1-(4-methoxyphenyl)-3-methylpyrrolidin-2-one
SMILESCCCC[C@H]1C[C@](C)(CI)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C17H24INO2/c1-4-5-6-14-11-17(2,12-18)16(20)19(14)13-7-9-15(21-3)10-8-13/h7-10,14H,4-6,11-12H2,1-3H3/t14-,17+/m0/s1
InChIKeyLOQZWLOFWZBPQW-WMLDXEAASA-N
MW401.29 g/mol
LogP4.43
Rot. Bonds6

About (3S,5S)-5-butyl-3-(iodomethyl)-1-(4-methoxyphenyl)-3-methylpyrrolidin-2-one

(3S,5S)-5-butyl-3-(iodomethyl)-1-(4-methoxyphenyl)-3-methylpyrrolidin-2-one (PubChem CID 102367501) has the molecular formula C17H24INO2 and a molecular weight of 401.29 g/mol. Its IUPAC name is (3S,5S)-5-butyl-3-(iodomethyl)-1-(4-methoxyphenyl)-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5S)-5-butyl-3-(iodomethyl)-1-(4-methoxyphenyl)-3-methylpyrrolidin-2-one
PubChem CID102367501
Molecular FormulaC17H24INO2
Molecular Weight401.29 g/mol
Exact Mass401.09
IUPAC Name(3S,5S)-5-butyl-3-(iodomethyl)-1-(4-methoxyphenyl)-3-methylpyrrolidin-2-one
SMILESCCCC[C@H]1C[C@](C)(CI)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C17H24INO2/c1-4-5-6-14-11-17(2,12-18)16(20)19(14)13-7-9-15(21-3)10-8-13/h7-10,14H,4-6,11-12H2,1-3H3/t14-,17+/m0/s1
InChIKeyLOQZWLOFWZBPQW-WMLDXEAASA-N
XLogP4.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4,4-difluoro-1-(4-methoxyphenyl)-5-oxopyrrolidin-2-yl]acetate
CID 102289818
(4R,5R)-1,3,4,5-tetrakis(4-methoxyphenyl)imidazolidin-2-one
CID 11124062
6-butyl-2-(4-methoxyphenyl)spiro[3.3]heptane
CID 19387563
1-(4-methoxyphenyl)-3-pentylpyrrolidine-2,5-dione
CID 141142430
(3S,4R)-3-butyl-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one
CID 101007675
4-hexadecyl-1-(4-methoxyphenyl)pyrazolidin-3-one
CID 18339606
(3aS,6aS)-3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 8833557
3-(4-methoxyphenyl)-2,2-dimethylcyclopentan-1-one
CID 102450234
(4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-1-(4-methoxyphenyl)-3,3-dimethylazetidin-2-one
CID 44596536
1,2-bis(4-methoxyphenyl)-2-azaspiro[3.4]octan-3-one
CID 2945930
(4R,5R)-1-benzyl-5-butoxy-3-(4-methoxyphenyl)-4-phenylimidazolidin-2-one
CID 101122993
6-butyl-3-(4-methoxyphenyl)oxan-2-one
CID 21247895

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-butyl-3-(iodomethyl)-1-(4-methoxyphenyl)-3-methylpyrrolidin-2-one?
The IUPAC name of (3S,5S)-5-butyl-3-(iodomethyl)-1-(4-methoxyphenyl)-3-methylpyrrolidin-2-one (CID 102367501) is (3S,5S)-5-butyl-3-(iodomethyl)-1-(4-methoxyphenyl)-3-methylpyrrolidin-2-one.
What is the SMILES notation for (3S,5S)-5-butyl-3-(iodomethyl)-1-(4-methoxyphenyl)-3-methylpyrrolidin-2-one?
The canonical SMILES for (3S,5S)-5-butyl-3-(iodomethyl)-1-(4-methoxyphenyl)-3-methylpyrrolidin-2-one is CCCC[C@H]1C[C@](C)(CI)C(=O)N1c1ccc(OC)cc1.
What is the InChIKey of (3S,5S)-5-butyl-3-(iodomethyl)-1-(4-methoxyphenyl)-3-methylpyrrolidin-2-one?
The InChIKey is LOQZWLOFWZBPQW-WMLDXEAASA-N. The full InChI is InChI=1S/C17H24INO2/c1-4-5-6-14-11-17(2,12-18)16(20)19(14)13-7-9-15(21-3)10-8-13/h7-10,14H,4-6,11-12H2,1-3H3/t14-,17+/m0/s1.
What are the key properties of (3S,5S)-5-butyl-3-(iodomethyl)-1-(4-methoxyphenyl)-3-methylpyrrolidin-2-one?
(3S,5S)-5-butyl-3-(iodomethyl)-1-(4-methoxyphenyl)-3-methylpyrrolidin-2-one has a molecular weight of 401.29 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-butyl-3-(iodomethyl)-1-(4-methoxyphenyl)-3-methylpyrrolidin-2-one is sourced from PubChem (CID 102367501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).