3-[1-(2-chloro-4-methylbenzoyl)pyrrolidin-3-yl]propanoic acid

C15H18ClNO3 — CID 106860665

IUPAC3-[1-(2-chloro-4-methylbenzoyl)pyrrolidin-3-yl]propanoic acid
SMILESCc1ccc(C(=O)N2CCC(CCC(=O)O)C2)c(Cl)c1
InChIInChI=1S/C15H18ClNO3/c1-10-2-4-12(13(16)8-10)15(20)17-7-6-11(9-17)3-5-14(18)19/h2,4,8,11H,3,5-7,9H2,1H3,(H,18,19)
InChIKeyXUIPDWJNVQQOBW-UHFFFAOYSA-N
MW295.77 g/mol
LogP2.98
Rot. Bonds4

About 3-[1-(2-chloro-4-methylbenzoyl)pyrrolidin-3-yl]propanoic acid

3-[1-(2-chloro-4-methylbenzoyl)pyrrolidin-3-yl]propanoic acid (PubChem CID 106860665) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is 3-[1-(2-chloro-4-methylbenzoyl)pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-chloro-4-methylbenzoyl)pyrrolidin-3-yl]propanoic acid
PubChem CID106860665
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name3-[1-(2-chloro-4-methylbenzoyl)pyrrolidin-3-yl]propanoic acid
SMILESCc1ccc(C(=O)N2CCC(CCC(=O)O)C2)c(Cl)c1
InChIInChI=1S/C15H18ClNO3/c1-10-2-4-12(13(16)8-10)15(20)17-7-6-11(9-17)3-5-14(18)19/h2,4,8,11H,3,5-7,9H2,1H3,(H,18,19)
InChIKeyXUIPDWJNVQQOBW-UHFFFAOYSA-N
XLogP2.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(2-chloro-4-methylbenzoyl)azetidin-3-yl]acetic acid
CID 106860599
3-[(3R)-1-(2-fluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 97161540
(4-amino-3-ethylpiperidin-1-yl)-(2-chloro-4-methylphenyl)methanone
CID 106862298
(2-chloro-4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 885823
(2-chloro-4-methylphenyl)-(4-chloro-3-methylpiperidin-1-yl)methanone
CID 106864067
3-[1-(5-chloro-2-methylbenzoyl)piperidin-4-yl]propanoic acid
CID 82877917
3-[1-(4-hydroxy-2-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 107670760
[3-(2-bromoethyl)pyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone
CID 114801515
(2,4-dichlorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62348194
3-[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]propanoic acid
CID 62218001
(4-amino-2-chlorophenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 113267297
3-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 146109373

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chloro-4-methylbenzoyl)pyrrolidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-(2-chloro-4-methylbenzoyl)pyrrolidin-3-yl]propanoic acid (CID 106860665) is 3-[1-(2-chloro-4-methylbenzoyl)pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-chloro-4-methylbenzoyl)pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-chloro-4-methylbenzoyl)pyrrolidin-3-yl]propanoic acid is Cc1ccc(C(=O)N2CCC(CCC(=O)O)C2)c(Cl)c1.
What is the InChIKey of 3-[1-(2-chloro-4-methylbenzoyl)pyrrolidin-3-yl]propanoic acid?
The InChIKey is XUIPDWJNVQQOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-10-2-4-12(13(16)8-10)15(20)17-7-6-11(9-17)3-5-14(18)19/h2,4,8,11H,3,5-7,9H2,1H3,(H,18,19).
What are the key properties of 3-[1-(2-chloro-4-methylbenzoyl)pyrrolidin-3-yl]propanoic acid?
3-[1-(2-chloro-4-methylbenzoyl)pyrrolidin-3-yl]propanoic acid has a molecular weight of 295.77 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chloro-4-methylbenzoyl)pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 106860665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).