1-[2-(4-chlorophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid

C14H16ClNO3 — CID 79364498

IUPAC1-[2-(4-chlorophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO3/c1-9-12(14(18)19)6-7-16(9)13(17)8-10-2-4-11(15)5-3-10/h2-5,9,12H,6-8H2,1H3,(H,18,19)
InChIKeyMDVFPVKGSBQNSR-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.20
Rot. Bonds3

About 1-[2-(4-chlorophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid

1-[2-(4-chlorophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79364498) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79364498
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name1-[2-(4-chlorophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO3/c1-9-12(14(18)19)6-7-16(9)13(17)8-10-2-4-11(15)5-3-10/h2-5,9,12H,6-8H2,1H3,(H,18,19)
InChIKeyMDVFPVKGSBQNSR-UHFFFAOYSA-N
XLogP2.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(4-hydroxyphenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79364441
1-[2-(4-aminophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79371706
1-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79376864
(2R,3R)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114889
(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylic acid
CID 69250292
2-(4-chlorophenyl)-1-(2,4-dimethylpiperazin-1-yl)ethanone
CID 110707760
(2R,3R)-1-[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116006
4-[2-(4-chlorophenyl)acetyl]-2-methyl-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylic acid
CID 70361986
(2R,3S)-1-(4-chlorophenyl)-2-methylpyrrolidine-3-carboxylic acid
CID 96591785
2-(4-chlorophenyl)-1-(2-cyclopropylpyrrolidin-1-yl)ethanone
CID 110871785
2-(4-chlorophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119473269
1-(4-chloro-2-hydroxybenzoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79364519

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-chlorophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid (CID 79364498) is 1-[2-(4-chlorophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-chlorophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-chlorophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1C(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is MDVFPVKGSBQNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-9-12(14(18)19)6-7-16(9)13(17)8-10-2-4-11(15)5-3-10/h2-5,9,12H,6-8H2,1H3,(H,18,19).
What are the key properties of 1-[2-(4-chlorophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid?
1-[2-(4-chlorophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 281.74 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79364498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).