1-[1-(3-acetylbenzoyl)-4-methylpyrrolidin-2-yl]ethanone

C16H19NO3 — CID 123172965

IUPAC1-[1-(3-acetylbenzoyl)-4-methylpyrrolidin-2-yl]ethanone
SMILESCC(=O)c1cccc(C(=O)N2CC(C)CC2C(C)=O)c1
InChIInChI=1S/C16H19NO3/c1-10-7-15(12(3)19)17(9-10)16(20)14-6-4-5-13(8-14)11(2)18/h4-6,8,10,15H,7,9H2,1-3H3
InChIKeyDNPCFYGBVDBRGS-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.33
Rot. Bonds3

About 1-[1-(3-acetylbenzoyl)-4-methylpyrrolidin-2-yl]ethanone

1-[1-(3-acetylbenzoyl)-4-methylpyrrolidin-2-yl]ethanone (PubChem CID 123172965) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 1-[1-(3-acetylbenzoyl)-4-methylpyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-(3-acetylbenzoyl)-4-methylpyrrolidin-2-yl]ethanone
PubChem CID123172965
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name1-[1-(3-acetylbenzoyl)-4-methylpyrrolidin-2-yl]ethanone
SMILESCC(=O)c1cccc(C(=O)N2CC(C)CC2C(C)=O)c1
InChIInChI=1S/C16H19NO3/c1-10-7-15(12(3)19)17(9-10)16(20)14-6-4-5-13(8-14)11(2)18/h4-6,8,10,15H,7,9H2,1-3H3
InChIKeyDNPCFYGBVDBRGS-UHFFFAOYSA-N
XLogP2.33
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-acetylbenzoyl)-4-methylpyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[1-(3-acetylbenzoyl)-4-methylpyrrolidin-2-yl]ethanone (CID 123172965) is 1-[1-(3-acetylbenzoyl)-4-methylpyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[1-(3-acetylbenzoyl)-4-methylpyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[1-(3-acetylbenzoyl)-4-methylpyrrolidin-2-yl]ethanone is CC(=O)c1cccc(C(=O)N2CC(C)CC2C(C)=O)c1.
What is the InChIKey of 1-[1-(3-acetylbenzoyl)-4-methylpyrrolidin-2-yl]ethanone?
The InChIKey is DNPCFYGBVDBRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-10-7-15(12(3)19)17(9-10)16(20)14-6-4-5-13(8-14)11(2)18/h4-6,8,10,15H,7,9H2,1-3H3.
What are the key properties of 1-[1-(3-acetylbenzoyl)-4-methylpyrrolidin-2-yl]ethanone?
1-[1-(3-acetylbenzoyl)-4-methylpyrrolidin-2-yl]ethanone has a molecular weight of 273.33 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-acetylbenzoyl)-4-methylpyrrolidin-2-yl]ethanone is sourced from PubChem (CID 123172965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).