1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one

C15H20ClNO — CID 50747008

IUPAC1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCCC1c1ccccc1Cl
InChIInChI=1S/C15H20ClNO/c1-11(2)10-15(18)17-9-5-8-14(17)12-6-3-4-7-13(12)16/h3-4,6-7,11,14H,5,8-10H2,1-2H3
InChIKeySBJTVVAGYBEVJX-UHFFFAOYSA-N
MW265.78 g/mol
LogP4.05
Rot. Bonds3

About 1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one

1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 50747008) has the molecular formula C15H20ClNO and a molecular weight of 265.78 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID50747008
Molecular FormulaC15H20ClNO
Molecular Weight265.78 g/mol
Exact Mass265.12
IUPAC Name1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCCC1c1ccccc1Cl
InChIInChI=1S/C15H20ClNO/c1-11(2)10-15(18)17-9-5-8-14(17)12-6-3-4-7-13(12)16/h3-4,6-7,11,14H,5,8-10H2,1-2H3
InChIKeySBJTVVAGYBEVJX-UHFFFAOYSA-N
XLogP4.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.78
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one (CID 50747008) is 1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCCC1c1ccccc1Cl.
What is the InChIKey of 1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is SBJTVVAGYBEVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO/c1-11(2)10-15(18)17-9-5-8-14(17)12-6-3-4-7-13(12)16/h3-4,6-7,11,14H,5,8-10H2,1-2H3.
What are the key properties of 1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one?
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 265.78 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 50747008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).