4-(3-chlorophenyl)-4-pyrrolidin-1-ylbutan-2-one

C14H18ClNO — CID 82131677

IUPAC4-(3-chlorophenyl)-4-pyrrolidin-1-ylbutan-2-one
SMILESCC(=O)CC(c1cccc(Cl)c1)N1CCCC1
InChIInChI=1S/C14H18ClNO/c1-11(17)9-14(16-7-2-3-8-16)12-5-4-6-13(15)10-12/h4-6,10,14H,2-3,7-9H2,1H3
InChIKeyDRAGUVJCMYMDSS-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.46
Rot. Bonds4

About 4-(3-chlorophenyl)-4-pyrrolidin-1-ylbutan-2-one

4-(3-chlorophenyl)-4-pyrrolidin-1-ylbutan-2-one (PubChem CID 82131677) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-4-pyrrolidin-1-ylbutan-2-one.

Molecular Properties

Compound Name4-(3-chlorophenyl)-4-pyrrolidin-1-ylbutan-2-one
PubChem CID82131677
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name4-(3-chlorophenyl)-4-pyrrolidin-1-ylbutan-2-one
SMILESCC(=O)CC(c1cccc(Cl)c1)N1CCCC1
InChIInChI=1S/C14H18ClNO/c1-11(17)9-14(16-7-2-3-8-16)12-5-4-6-13(15)10-12/h4-6,10,14H,2-3,7-9H2,1H3
InChIKeyDRAGUVJCMYMDSS-UHFFFAOYSA-N
XLogP3.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-bromophenyl)-4-piperidin-1-ylbutan-2-one
CID 82135319
2-acetamido-N-[2-[[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]acetamide
CID 60563659
1-[2-chloro-1-(3-chlorophenyl)ethyl]piperidine
CID 82089462
(2R)-2-amino-N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 119849472
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2,6-dimethoxybenzamide
CID 112506810
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3,4-dimethylbenzamide
CID 112506811
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-methoxybenzamide
CID 112506809
3-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-1-(2-hydroxyethyl)urea
CID 110896124
(E)-N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 55674646
5-acetamido-N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-fluorobenzamide
CID 60567599
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide
CID 112506817
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 110933948

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-4-pyrrolidin-1-ylbutan-2-one?
The IUPAC name of 4-(3-chlorophenyl)-4-pyrrolidin-1-ylbutan-2-one (CID 82131677) is 4-(3-chlorophenyl)-4-pyrrolidin-1-ylbutan-2-one.
What is the SMILES notation for 4-(3-chlorophenyl)-4-pyrrolidin-1-ylbutan-2-one?
The canonical SMILES for 4-(3-chlorophenyl)-4-pyrrolidin-1-ylbutan-2-one is CC(=O)CC(c1cccc(Cl)c1)N1CCCC1.
What is the InChIKey of 4-(3-chlorophenyl)-4-pyrrolidin-1-ylbutan-2-one?
The InChIKey is DRAGUVJCMYMDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-11(17)9-14(16-7-2-3-8-16)12-5-4-6-13(15)10-12/h4-6,10,14H,2-3,7-9H2,1H3.
What are the key properties of 4-(3-chlorophenyl)-4-pyrrolidin-1-ylbutan-2-one?
4-(3-chlorophenyl)-4-pyrrolidin-1-ylbutan-2-one has a molecular weight of 251.76 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-4-pyrrolidin-1-ylbutan-2-one is sourced from PubChem (CID 82131677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).