4-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid

C16H20ClNO3 — CID 103497807

IUPAC4-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)N1CCCC1c1ccccc1Cl
InChIInChI=1S/C16H20ClNO3/c1-10(11(2)16(20)21)15(19)18-9-5-8-14(18)12-6-3-4-7-13(12)17/h3-4,6-7,10-11,14H,5,8-9H2,1-2H3,(H,20,21)
InChIKeyDBKHOLVAUSYNBJ-UHFFFAOYSA-N
MW309.79 g/mol
LogP3.36
Rot. Bonds4

About 4-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid

4-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103497807) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 4-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103497807
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name4-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)N1CCCC1c1ccccc1Cl
InChIInChI=1S/C16H20ClNO3/c1-10(11(2)16(20)21)15(19)18-9-5-8-14(18)12-6-3-4-7-13(12)17/h3-4,6-7,10-11,14H,5,8-9H2,1-2H3,(H,20,21)
InChIKeyDBKHOLVAUSYNBJ-UHFFFAOYSA-N
XLogP3.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 62727780
2-amino-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 54872447
[2-(2-chlorophenyl)pyrrolidin-1-yl]-phenylmethanone
CID 61061635
(2S)-2-(2-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide
CID 93076875
4-[2-(2-chlorophenyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120674060
2-(2-chlorophenyl)-N-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 47330063
(2R)-2-(2-chlorophenyl)-N-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 94196270
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-methoxyethanone
CID 53017065
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]butane-1,3-dione
CID 54876515
azetidin-3-yl-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]methanone
CID 124515538
[2-(2-chlorophenyl)pyrrolidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
CID 61164921
(2S)-2-(2-chlorophenyl)-N-cyclopentylpyrrolidine-1-carboxamide
CID 51694860

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid (CID 103497807) is 4-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)N1CCCC1c1ccccc1Cl.
What is the InChIKey of 4-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is DBKHOLVAUSYNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-10(11(2)16(20)21)15(19)18-9-5-8-14(18)12-6-3-4-7-13(12)17/h3-4,6-7,10-11,14H,5,8-9H2,1-2H3,(H,20,21).
What are the key properties of 4-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid?
4-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 309.79 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103497807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).