3-(4-methoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one

C22H32N2O3 — CID 110305830

IUPAC3-(4-methoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
SMILESCOc1ccc(C(C)CC(=O)N2CCC[C@H]2C(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C22H32N2O3/c1-16-10-13-23(14-11-16)22(26)20-5-4-12-24(20)21(25)15-17(2)18-6-8-19(27-3)9-7-18/h6-9,16-17,20H,4-5,10-15H2,1-3H3/t17?,20-/m0/s1
InChIKeyRNRDGROSRJCKBI-OZBJMMHXSA-N
MW372.51 g/mol
LogP3.44
Rot. Bonds5

About 3-(4-methoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one

3-(4-methoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 110305830) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
PubChem CID110305830
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name3-(4-methoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
SMILESCOc1ccc(C(C)CC(=O)N2CCC[C@H]2C(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C22H32N2O3/c1-16-10-13-23(14-11-16)22(26)20-5-4-12-24(20)21(25)15-17(2)18-6-8-19(27-3)9-7-18/h6-9,16-17,20H,4-5,10-15H2,1-3H3/t17?,20-/m0/s1
InChIKeyRNRDGROSRJCKBI-OZBJMMHXSA-N
XLogP3.44
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclopropyl-3-(4-methoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 110305833
(2S)-1-[3-(4-methoxyphenyl)butanoyl]-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide
CID 110304942
1-(3-methoxyphenyl)-4-[2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butane-1,4-dione
CID 110625756
(3S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)butan-1-one
CID 97033127
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)butan-1-one
CID 71922615
1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 110285901
1-(3-aminopiperidin-1-yl)-3-(4-methoxyphenyl)butan-1-one
CID 119380064
(2R)-1-[(3R)-3-(3-methoxyphenyl)butanoyl]pyrrolidine-2-carboxylic acid
CID 124688281
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 110285916
1-[2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 42702614
3-(4-aminophenyl)-1-(4-methylazepan-1-yl)butan-1-one
CID 104502625
3-(4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)butan-1-one
CID 119579126

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one (CID 110305830) is 3-(4-methoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one is COc1ccc(C(C)CC(=O)N2CCC[C@H]2C(=O)N2CCC(C)CC2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is RNRDGROSRJCKBI-OZBJMMHXSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-16-10-13-23(14-11-16)22(26)20-5-4-12-24(20)21(25)15-17(2)18-6-8-19(27-3)9-7-18/h6-9,16-17,20H,4-5,10-15H2,1-3H3/t17?,20-/m0/s1.
What are the key properties of 3-(4-methoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one?
3-(4-methoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 372.51 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 110305830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).