1-(2-chlorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one

C16H22ClNO — CID 79068763

IUPAC1-(2-chlorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one
SMILESCCC(C)(C(=O)Cc1ccccc1Cl)N1CCCC1
InChIInChI=1S/C16H22ClNO/c1-3-16(2,18-10-6-7-11-18)15(19)12-13-8-4-5-9-14(13)17/h4-5,8-9H,3,6-7,10-12H2,1-2H3
InChIKeyGTIAXIAQGNAHHK-UHFFFAOYSA-N
MW279.81 g/mol
LogP3.72
Rot. Bonds5

About 1-(2-chlorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one

1-(2-chlorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one (PubChem CID 79068763) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one
PubChem CID79068763
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name1-(2-chlorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one
SMILESCCC(C)(C(=O)Cc1ccccc1Cl)N1CCCC1
InChIInChI=1S/C16H22ClNO/c1-3-16(2,18-10-6-7-11-18)15(19)12-13-8-4-5-9-14(13)17/h4-5,8-9H,3,6-7,10-12H2,1-2H3
InChIKeyGTIAXIAQGNAHHK-UHFFFAOYSA-N
XLogP3.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(azepan-1-yl)-3-(2-chlorophenyl)-2-methylpropanoic acid
CID 84746800
1-(3-chloro-4-fluorophenyl)-3-methyl-3-piperidin-1-ylpentan-2-one
CID 103039428
1-(2,5-difluorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one
CID 79069321
3-methyl-1-pyridin-3-yl-3-pyrrolidin-1-ylpentan-2-one
CID 104735994
3-amino-1-(2-chlorophenyl)-3-methylhexan-2-one
CID 116557106
1-(3-chloro-2-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one
CID 102857236
4-methyl-4-piperidin-1-ylhexan-3-one
CID 79069360
1-(2-chloro-5-fluorophenyl)-2-methyl-2-piperidin-1-ylbutan-1-one
CID 105394302
2-(azepan-1-yl)-1-(2-chlorophenyl)propan-2-amine
CID 84752536
3-(2-chlorophenyl)-1,1,1-trifluoropropan-2-one
CID 2781549
5-methyl-5-pyrrolidin-1-ylhept-1-en-4-one
CID 79069168
3-(2-chlorophenyl)-2-methyl-2-(3-methylpiperidin-1-yl)propanoic acid
CID 84752355

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one?
The IUPAC name of 1-(2-chlorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one (CID 79068763) is 1-(2-chlorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one.
What is the SMILES notation for 1-(2-chlorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one?
The canonical SMILES for 1-(2-chlorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one is CCC(C)(C(=O)Cc1ccccc1Cl)N1CCCC1.
What is the InChIKey of 1-(2-chlorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one?
The InChIKey is GTIAXIAQGNAHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-3-16(2,18-10-6-7-11-18)15(19)12-13-8-4-5-9-14(13)17/h4-5,8-9H,3,6-7,10-12H2,1-2H3.
What are the key properties of 1-(2-chlorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one?
1-(2-chlorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one has a molecular weight of 279.81 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one is sourced from PubChem (CID 79068763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).