3-fluoro-4-[(2S)-pyrrolidin-2-yl]benzoic acid;hydrochloride

C11H13ClFNO2 — CID 66519532

IUPAC3-fluoro-4-[(2S)-pyrrolidin-2-yl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc([C@@H]2CCCN2)c(F)c1
InChIInChI=1S/C11H12FNO2.ClH/c12-9-6-7(11(14)15)3-4-8(9)10-2-1-5-13-10;/h3-4,6,10,13H,1-2,5H2,(H,14,15);1H/t10-;/m0./s1
InChIKeyTYMARRDPCGVEFC-PPHPATTJSA-N
MW245.68 g/mol
LogP2.37
Rot. Bonds2

About 3-fluoro-4-[(2S)-pyrrolidin-2-yl]benzoic acid;hydrochloride

3-fluoro-4-[(2S)-pyrrolidin-2-yl]benzoic acid;hydrochloride (PubChem CID 66519532) has the molecular formula C11H13ClFNO2 and a molecular weight of 245.68 g/mol. Its IUPAC name is 3-fluoro-4-[(2S)-pyrrolidin-2-yl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-fluoro-4-[(2S)-pyrrolidin-2-yl]benzoic acid;hydrochloride
PubChem CID66519532
Molecular FormulaC11H13ClFNO2
Molecular Weight245.68 g/mol
Exact Mass245.06
IUPAC Name3-fluoro-4-[(2S)-pyrrolidin-2-yl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc([C@@H]2CCCN2)c(F)c1
InChIInChI=1S/C11H12FNO2.ClH/c12-9-6-7(11(14)15)3-4-8(9)10-2-1-5-13-10;/h3-4,6,10,13H,1-2,5H2,(H,14,15);1H/t10-;/m0./s1
InChIKeyTYMARRDPCGVEFC-PPHPATTJSA-N
XLogP2.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.68
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2S)-pyrrolidin-2-yl]benzoic acid;hydrochloride?
The IUPAC name of 3-fluoro-4-[(2S)-pyrrolidin-2-yl]benzoic acid;hydrochloride (CID 66519532) is 3-fluoro-4-[(2S)-pyrrolidin-2-yl]benzoic acid;hydrochloride.
What is the SMILES notation for 3-fluoro-4-[(2S)-pyrrolidin-2-yl]benzoic acid;hydrochloride?
The canonical SMILES for 3-fluoro-4-[(2S)-pyrrolidin-2-yl]benzoic acid;hydrochloride is Cl.O=C(O)c1ccc([C@@H]2CCCN2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(2S)-pyrrolidin-2-yl]benzoic acid;hydrochloride?
The InChIKey is TYMARRDPCGVEFC-PPHPATTJSA-N. The full InChI is InChI=1S/C11H12FNO2.ClH/c12-9-6-7(11(14)15)3-4-8(9)10-2-1-5-13-10;/h3-4,6,10,13H,1-2,5H2,(H,14,15);1H/t10-;/m0./s1.
What are the key properties of 3-fluoro-4-[(2S)-pyrrolidin-2-yl]benzoic acid;hydrochloride?
3-fluoro-4-[(2S)-pyrrolidin-2-yl]benzoic acid;hydrochloride has a molecular weight of 245.68 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2S)-pyrrolidin-2-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 66519532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).