3-methyl-1-(1-phenylpyrrolidin-2-yl)butan-1-one

C15H21NO — CID 132966507

IUPAC3-methyl-1-(1-phenylpyrrolidin-2-yl)butan-1-one
SMILESCC(C)CC(=O)C1CCCN1c1ccccc1
InChIInChI=1S/C15H21NO/c1-12(2)11-15(17)14-9-6-10-16(14)13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3
InChIKeyYFXCICNSRQWWHZ-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.27
Rot. Bonds4

About 3-methyl-1-(1-phenylpyrrolidin-2-yl)butan-1-one

3-methyl-1-(1-phenylpyrrolidin-2-yl)butan-1-one (PubChem CID 132966507) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-methyl-1-(1-phenylpyrrolidin-2-yl)butan-1-one.

Molecular Properties

Compound Name3-methyl-1-(1-phenylpyrrolidin-2-yl)butan-1-one
PubChem CID132966507
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name3-methyl-1-(1-phenylpyrrolidin-2-yl)butan-1-one
SMILESCC(C)CC(=O)C1CCCN1c1ccccc1
InChIInChI=1S/C15H21NO/c1-12(2)11-15(17)14-9-6-10-16(14)13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3
InChIKeyYFXCICNSRQWWHZ-UHFFFAOYSA-N
XLogP3.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cyclopropyl-[(2R)-1-phenylpyrrolidin-2-yl]methanone
CID 173145770
2-chloro-1-[(2R)-1-phenylazetidin-2-yl]ethanone
CID 164769489
2-(2-methylpropyl)-1-phenylpyrrolidine
CID 11241145
2-hydroxy-4-oxo-4-(1-phenylpyrrolidin-2-yl)but-2-enoic acid
CID 174437161
ethyl 4-(1-phenylpyrrolidine-2-carbonyl)piperazine-1-carboxylate
CID 15158260
N-(diaminomethylidene)-1-phenylpyrrolidine-2-carboxamide
CID 54358653
2-chloro-1-[(2R)-1-(4-chlorophenyl)pyrrolidin-2-yl]ethanone
CID 162743616
(2S)-1-(4-methylphenyl)pyrrolidine-2-carboxylic acid
CID 131562941
(2S)-1-phenylazetidine-2-carboxylic acid
CID 57017156
(2-ethoxy-6-azaspiro[3.4]octan-6-yl)-(1-phenylpyrrolidin-2-yl)methanone
CID 126812869
[(2S)-1-phenylpyrrolidine-2-carbonyl] sulfite
CID 91386737
[4-(2-phenylethyl)piperazin-1-yl]-(1-phenylpyrrolidin-2-yl)methanone
CID 15158262

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1-phenylpyrrolidin-2-yl)butan-1-one?
The IUPAC name of 3-methyl-1-(1-phenylpyrrolidin-2-yl)butan-1-one (CID 132966507) is 3-methyl-1-(1-phenylpyrrolidin-2-yl)butan-1-one.
What is the SMILES notation for 3-methyl-1-(1-phenylpyrrolidin-2-yl)butan-1-one?
The canonical SMILES for 3-methyl-1-(1-phenylpyrrolidin-2-yl)butan-1-one is CC(C)CC(=O)C1CCCN1c1ccccc1.
What is the InChIKey of 3-methyl-1-(1-phenylpyrrolidin-2-yl)butan-1-one?
The InChIKey is YFXCICNSRQWWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-12(2)11-15(17)14-9-6-10-16(14)13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3.
What are the key properties of 3-methyl-1-(1-phenylpyrrolidin-2-yl)butan-1-one?
3-methyl-1-(1-phenylpyrrolidin-2-yl)butan-1-one has a molecular weight of 231.34 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1-phenylpyrrolidin-2-yl)butan-1-one is sourced from PubChem (CID 132966507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).