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

C13H13BrFNO3 — CID 61371449

IUPAC2-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1C(=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H13BrFNO3/c14-8-3-4-10(11(15)6-8)13(19)16-5-1-2-9(16)7-12(17)18/h3-4,6,9H,1-2,5,7H2,(H,17,18)
InChIKeySTTFMAUPPBZXDH-UHFFFAOYSA-N
MW330.15 g/mol
LogP2.67
Rot. Bonds3

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

2-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-2-yl]acetic acid (PubChem CID 61371449) has the molecular formula C13H13BrFNO3 and a molecular weight of 330.15 g/mol. Its IUPAC name is 2-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-2-yl]acetic acid
PubChem CID61371449
Molecular FormulaC13H13BrFNO3
Molecular Weight330.15 g/mol
Exact Mass329.01
IUPAC Name2-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1C(=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H13BrFNO3/c14-8-3-4-10(11(15)6-8)13(19)16-5-1-2-9(16)7-12(17)18/h3-4,6,9H,1-2,5,7H2,(H,17,18)
InChIKeySTTFMAUPPBZXDH-UHFFFAOYSA-N
XLogP2.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.15
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370883
1-[1-(4-bromo-2-fluorobenzoyl)piperidin-2-yl]propan-2-one
CID 79549165
1-[1-(4-bromo-2-fluorobenzoyl)azepan-2-yl]propan-2-one
CID 79541551
2-[1-(5-bromo-2-chlorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370095
2-[1-(2-fluoro-4-methoxybenzoyl)piperidin-2-yl]acetic acid
CID 103628823
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-bromo-2-fluorophenyl)methanone
CID 65320678
2-[1-(2-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61371047
2-[1-(2,4-dichlorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61372414
1-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]propan-2-one
CID 79541105
1-[1-(5-bromo-2-fluorobenzoyl)piperidin-2-yl]propan-2-one
CID 79549531
2-[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370456
2-[1-(2,5-dibromothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid
CID 107949088

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-2-yl]acetic acid (CID 61371449) is 2-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-2-yl]acetic acid is O=C(O)CC1CCCN1C(=O)c1ccc(Br)cc1F.
What is the InChIKey of 2-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is STTFMAUPPBZXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO3/c14-8-3-4-10(11(15)6-8)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-(4-bromo-2-fluorobenzoyl)pyrrolidin-2-yl]acetic acid?
2-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 330.15 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 61371449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).