2-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]benzoic acid

C11H11ClFNO2 — CID 90089650

IUPAC2-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC[C@H](F)C2)cc1Cl
InChIInChI=1S/C11H11ClFNO2/c12-10-5-8(1-2-9(10)11(15)16)14-4-3-7(13)6-14/h1-2,5,7H,3-4,6H2,(H,15,16)/t7-/m0/s1
InChIKeyFJQGUXGLFHTMGY-ZETCQYMHSA-N
MW243.66 g/mol
LogP2.59
Rot. Bonds2

About 2-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]benzoic acid

2-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]benzoic acid (PubChem CID 90089650) has the molecular formula C11H11ClFNO2 and a molecular weight of 243.66 g/mol. Its IUPAC name is 2-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]benzoic acid
PubChem CID90089650
Molecular FormulaC11H11ClFNO2
Molecular Weight243.66 g/mol
Exact Mass243.05
IUPAC Name2-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC[C@H](F)C2)cc1Cl
InChIInChI=1S/C11H11ClFNO2/c12-10-5-8(1-2-9(10)11(15)16)14-4-3-7(13)6-14/h1-2,5,7H,3-4,6H2,(H,15,16)/t7-/m0/s1
InChIKeyFJQGUXGLFHTMGY-ZETCQYMHSA-N
XLogP2.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.66
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]benzoic acid?
The IUPAC name of 2-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]benzoic acid (CID 90089650) is 2-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 2-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]benzoic acid is O=C(O)c1ccc(N2CC[C@H](F)C2)cc1Cl.
What is the InChIKey of 2-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]benzoic acid?
The InChIKey is FJQGUXGLFHTMGY-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H11ClFNO2/c12-10-5-8(1-2-9(10)11(15)16)14-4-3-7(13)6-14/h1-2,5,7H,3-4,6H2,(H,15,16)/t7-/m0/s1.
What are the key properties of 2-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]benzoic acid?
2-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]benzoic acid has a molecular weight of 243.66 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 90089650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).