3-methyl-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one

C16H23NO — CID 95296201

IUPAC3-methyl-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one
SMILESCc1ccccc1[C@H]1CCN(C(=O)CC(C)C)C1
InChIInChI=1S/C16H23NO/c1-12(2)10-16(18)17-9-8-14(11-17)15-7-5-4-6-13(15)3/h4-7,12,14H,8-11H2,1-3H3/t14-/m0/s1
InChIKeyFTYGRZVFQYLDHF-AWEZNQCLSA-N
MW245.37 g/mol
LogP3.36
Rot. Bonds3

About 3-methyl-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one

3-methyl-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 95296201) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 3-methyl-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one
PubChem CID95296201
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name3-methyl-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one
SMILESCc1ccccc1[C@H]1CCN(C(=O)CC(C)C)C1
InChIInChI=1S/C16H23NO/c1-12(2)10-16(18)17-9-8-14(11-17)15-7-5-4-6-13(15)3/h4-7,12,14H,8-11H2,1-3H3/t14-/m0/s1
InChIKeyFTYGRZVFQYLDHF-AWEZNQCLSA-N
XLogP3.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-methyl-1-[(3R)-3-(2-methylphenyl)piperidin-1-yl]pentan-1-one
CID 28769074
1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]-3-propan-2-yloxypropan-1-one
CID 95295911
3-amino-1-[4-(2-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119775893
(2R)-2-amino-1-[3-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119314086
3-methyl-1-(3-phenylpiperidin-1-yl)butan-1-one
CID 141126685
4-ethoxy-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one
CID 94821461
(3S)-3-[2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
CID 95596938
1-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 95295631
2-[3-(2-methylphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120975828
N,N-dimethyl-4-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]piperidine-1-carboxamide
CID 95293027
2-methyl-1-[4-(2-methylphenyl)piperidin-1-yl]hexan-1-one
CID 153400679
1-[(3R)-3-(2-methylphenyl)piperidin-1-yl]-2-pyridin-2-ylethanone
CID 99973517

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one (CID 95296201) is 3-methyl-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one is Cc1ccccc1[C@H]1CCN(C(=O)CC(C)C)C1.
What is the InChIKey of 3-methyl-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is FTYGRZVFQYLDHF-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO/c1-12(2)10-16(18)17-9-8-14(11-17)15-7-5-4-6-13(15)3/h4-7,12,14H,8-11H2,1-3H3/t14-/m0/s1.
What are the key properties of 3-methyl-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one?
3-methyl-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 245.37 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 95296201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).