2-[4-(4-chlorobutanoyl)phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one

C18H24ClNO2 — CID 12051898

IUPAC2-[4-(4-chlorobutanoyl)phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C)(C(=O)N1CCCC1)c1ccc(C(=O)CCCCl)cc1
InChIInChI=1S/C18H24ClNO2/c1-18(2,17(22)20-12-3-4-13-20)15-9-7-14(8-10-15)16(21)6-5-11-19/h7-10H,3-6,11-13H2,1-2H3
InChIKeyRVCOUNUUGHTLTA-UHFFFAOYSA-N
MW321.85 g/mol
LogP3.79
Rot. Bonds6

About 2-[4-(4-chlorobutanoyl)phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one

2-[4-(4-chlorobutanoyl)phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 12051898) has the molecular formula C18H24ClNO2 and a molecular weight of 321.85 g/mol. Its IUPAC name is 2-[4-(4-chlorobutanoyl)phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[4-(4-chlorobutanoyl)phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one
PubChem CID12051898
Molecular FormulaC18H24ClNO2
Molecular Weight321.85 g/mol
Exact Mass321.15
IUPAC Name2-[4-(4-chlorobutanoyl)phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C)(C(=O)N1CCCC1)c1ccc(C(=O)CCCCl)cc1
InChIInChI=1S/C18H24ClNO2/c1-18(2,17(22)20-12-3-4-13-20)15-9-7-14(8-10-15)16(21)6-5-11-19/h7-10H,3-6,11-13H2,1-2H3
InChIKeyRVCOUNUUGHTLTA-UHFFFAOYSA-N
XLogP3.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorobutanoyl)phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[4-(4-chlorobutanoyl)phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one (CID 12051898) is 2-[4-(4-chlorobutanoyl)phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[4-(4-chlorobutanoyl)phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[4-(4-chlorobutanoyl)phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one is CC(C)(C(=O)N1CCCC1)c1ccc(C(=O)CCCCl)cc1.
What is the InChIKey of 2-[4-(4-chlorobutanoyl)phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is RVCOUNUUGHTLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO2/c1-18(2,17(22)20-12-3-4-13-20)15-9-7-14(8-10-15)16(21)6-5-11-19/h7-10H,3-6,11-13H2,1-2H3.
What are the key properties of 2-[4-(4-chlorobutanoyl)phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one?
2-[4-(4-chlorobutanoyl)phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 321.85 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorobutanoyl)phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 12051898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).