2-[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]acetic acid

C13H13F2NO3 — CID 61370456

IUPAC2-[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H13F2NO3/c14-10-4-3-8(6-11(10)15)13(19)16-5-1-2-9(16)7-12(17)18/h3-4,6,9H,1-2,5,7H2,(H,17,18)
InChIKeyXBJZCMSMNLOFAW-UHFFFAOYSA-N
MW269.25 g/mol
LogP2.04
Rot. Bonds3

About 2-[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]acetic acid

2-[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]acetic acid (PubChem CID 61370456) has the molecular formula C13H13F2NO3 and a molecular weight of 269.25 g/mol. Its IUPAC name is 2-[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]acetic acid
PubChem CID61370456
Molecular FormulaC13H13F2NO3
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name2-[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H13F2NO3/c14-10-4-3-8(6-11(10)15)13(19)16-5-1-2-9(16)7-12(17)18/h3-4,6,9H,1-2,5,7H2,(H,17,18)
InChIKeyXBJZCMSMNLOFAW-UHFFFAOYSA-N
XLogP2.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(2,3-dihydro-1H-indene-5-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61371055
1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016794
2-[1-(3-fluorobenzoyl)piperidin-2-yl]acetic acid
CID 54899661
(3,4-difluorophenyl)-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]methanone
CID 51094368
2-[1-(3-carbamoylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61372262
2-[1-(3,5-dimethylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370453
2-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61371449
[(2R)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3,4-difluorophenyl)methanone
CID 129356913
2-[1-(4-bromobenzoyl)piperidin-2-yl]acetic acid
CID 54899712
2-[1-(2,4-dichlorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61372414
2-[(2S)-1-(4-methylsulfanylbenzoyl)piperidin-2-yl]acetic acid
CID 93437286
(4-bromo-3-fluorophenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030390

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]acetic acid (CID 61370456) is 2-[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]acetic acid is O=C(O)CC1CCCN1C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is XBJZCMSMNLOFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO3/c14-10-4-3-8(6-11(10)15)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-(3,4-difluorobenzoyl)pyrrolidin-2-yl]acetic acid?
2-[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 269.25 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 61370456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).