3,3-dimethyl-1-[3-phenyl-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one

C22H32N2O2 — CID 42825801

IUPAC3,3-dimethyl-1-[3-phenyl-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CC(C(=O)N2CCCCC2)C(c2ccccc2)C1
InChIInChI=1S/C22H32N2O2/c1-22(2,3)14-20(25)24-15-18(17-10-6-4-7-11-17)19(16-24)21(26)23-12-8-5-9-13-23/h4,6-7,10-11,18-19H,5,8-9,12-16H2,1-3H3
InChIKeyIGWWVIAUYDBPGQ-UHFFFAOYSA-N
MW356.51 g/mol
LogP3.68
Rot. Bonds3

About 3,3-dimethyl-1-[3-phenyl-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one

3,3-dimethyl-1-[3-phenyl-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 42825801) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is 3,3-dimethyl-1-[3-phenyl-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[3-phenyl-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
PubChem CID42825801
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Name3,3-dimethyl-1-[3-phenyl-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CC(C(=O)N2CCCCC2)C(c2ccccc2)C1
InChIInChI=1S/C22H32N2O2/c1-22(2,3)14-20(25)24-15-18(17-10-6-4-7-11-17)19(16-24)21(26)23-12-8-5-9-13-23/h4,6-7,10-11,18-19H,5,8-9,12-16H2,1-3H3
InChIKeyIGWWVIAUYDBPGQ-UHFFFAOYSA-N
XLogP3.68
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenyl-1-[3-phenyl-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 71955404
(3R,4R)-1-(3,3-dimethylbutanoyl)-4-phenyl-N-propan-2-ylpyrrolidine-3-carboxamide
CID 97478866
3,3-dimethyl-1-[(3S,4R)-3-(piperidine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 93150194
(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenyl-N-propylpyrrolidine-3-carboxamide
CID 97478867
(1-benzoyl-4-phenylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone
CID 42680169
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 120744952
[1-(2-chlorobenzoyl)-4-phenylpyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 42825796
(3S,4R)-4-phenyl-1-(2-pyrrolidin-1-ylacetyl)pyrrolidine-3-carboxylic acid
CID 166299597
(1-methyl-4-phenylpyrrolidin-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 166828290
2-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-1-piperidin-1-ylethanone
CID 120744350
1-(3,3-dimethylbutanoyl)-N-ethyl-N-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxamide
CID 42826287
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3,3-dimethylpentan-1-one
CID 120749498

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[3-phenyl-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[3-phenyl-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one (CID 42825801) is 3,3-dimethyl-1-[3-phenyl-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[3-phenyl-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[3-phenyl-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one is CC(C)(C)CC(=O)N1CC(C(=O)N2CCCCC2)C(c2ccccc2)C1.
What is the InChIKey of 3,3-dimethyl-1-[3-phenyl-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is IGWWVIAUYDBPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-22(2,3)14-20(25)24-15-18(17-10-6-4-7-11-17)19(16-24)21(26)23-12-8-5-9-13-23/h4,6-7,10-11,18-19H,5,8-9,12-16H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[3-phenyl-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one?
3,3-dimethyl-1-[3-phenyl-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 356.51 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[3-phenyl-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 42825801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).