2-[1-(2-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]acetic acid

C13H13ClFNO3 — CID 61371047

IUPAC2-[1-(2-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1C(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C13H13ClFNO3/c14-11-6-8(15)3-4-10(11)13(19)16-5-1-2-9(16)7-12(17)18/h3-4,6,9H,1-2,5,7H2,(H,17,18)
InChIKeyQTVSSEWNZHOIKD-UHFFFAOYSA-N
MW285.70 g/mol
LogP2.56
Rot. Bonds3

About 2-[1-(2-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]acetic acid

2-[1-(2-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]acetic acid (PubChem CID 61371047) has the molecular formula C13H13ClFNO3 and a molecular weight of 285.70 g/mol. Its IUPAC name is 2-[1-(2-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]acetic acid
PubChem CID61371047
Molecular FormulaC13H13ClFNO3
Molecular Weight285.70 g/mol
Exact Mass285.06
IUPAC Name2-[1-(2-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1C(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C13H13ClFNO3/c14-11-6-8(15)3-4-10(11)13(19)16-5-1-2-9(16)7-12(17)18/h3-4,6,9H,1-2,5,7H2,(H,17,18)
InChIKeyQTVSSEWNZHOIKD-UHFFFAOYSA-N
XLogP2.56
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.70
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(2,4-dichlorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61372414
[2-(bromomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 80658555
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 90585615
2-[1-(5-bromo-2-chlorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370095
2-[1-(2-chloro-5-methylsulfanylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61371464
2-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61371449
2-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370883
2-[1-(4-chloro-2-hydroxybenzoyl)piperidin-2-yl]acetic acid
CID 61010246
2-[1-(2,5-dichlorothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid
CID 114020976
2-[(2S)-1-(2-hydroxy-4-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 129366358
2-[1-(3-fluorobenzoyl)piperidin-2-yl]acetic acid
CID 54899661
[4-[[(2R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]methoxy]phenyl]-morpholin-4-ylmethanone
CID 92900456

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(2-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]acetic acid (CID 61371047) is 2-[1-(2-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(2-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]acetic acid is O=C(O)CC1CCCN1C(=O)c1ccc(F)cc1Cl.
What is the InChIKey of 2-[1-(2-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is QTVSSEWNZHOIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO3/c14-11-6-8(15)3-4-10(11)13(19)16-5-1-2-9(16)7-12(17)18/h3-4,6,9H,1-2,5,7H2,(H,17,18).
What are the key properties of 2-[1-(2-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]acetic acid?
2-[1-(2-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 285.70 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 61371047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).