(3S)-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid

C12H12FNO3 — CID 129368662

IUPAC(3S)-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)c2ccccc2F)C1
InChIInChI=1S/C12H12FNO3/c13-10-4-2-1-3-9(10)11(15)14-6-5-8(7-14)12(16)17/h1-4,8H,5-7H2,(H,16,17)/t8-/m0/s1
InChIKeyZNTXACVKYBUDLH-QMMMGPOBSA-N
MW237.23 g/mol
LogP1.37
Rot. Bonds2

About (3S)-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid

(3S)-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 129368662) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is (3S)-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID129368662
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Name(3S)-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)c2ccccc2F)C1
InChIInChI=1S/C12H12FNO3/c13-10-4-2-1-3-9(10)11(15)14-6-5-8(7-14)12(16)17/h1-4,8H,5-7H2,(H,16,17)/t8-/m0/s1
InChIKeyZNTXACVKYBUDLH-QMMMGPOBSA-N
XLogP1.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-difluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63030779
(3S)-1-(2-chloro-3-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 129393963
1-(2-acetylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119353894
1-(2-aminobenzoyl)pyrrolidine-3-carboxylic acid
CID 22322640
1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63006620
(3S)-1-(4-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 94917320
1-(5-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63006897
(3S)-1-(3-fluoropyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 124511893
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
1-(2,3-difluorobenzoyl)piperidine-4-carboxylic acid
CID 62650616
(3S)-1-(3-fluoro-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 122107144
(3S)-1-(2-benzylbenzoyl)pyrrolidine-3-carboxylic acid
CID 124703438

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid (CID 129368662) is (3S)-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CCN(C(=O)c2ccccc2F)C1.
What is the InChIKey of (3S)-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZNTXACVKYBUDLH-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12FNO3/c13-10-4-2-1-3-9(10)11(15)14-6-5-8(7-14)12(16)17/h1-4,8H,5-7H2,(H,16,17)/t8-/m0/s1.
What are the key properties of (3S)-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid?
(3S)-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 237.23 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 129368662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).