2-chloro-4-[[(3S)-3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]methyl]benzoic acid

C19H19ClFNO3 — CID 164633406

IUPAC2-chloro-4-[[(3S)-3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CC[C@@](O)(Cc3ccc(F)cc3)C2)cc1Cl
InChIInChI=1S/C19H19ClFNO3/c20-17-9-14(3-6-16(17)18(23)24)11-22-8-7-19(25,12-22)10-13-1-4-15(21)5-2-13/h1-6,9,25H,7-8,10-12H2,(H,23,24)/t19-/m1/s1
InChIKeyBMSKEMCYSGZHFF-LJQANCHMSA-N
MW363.82 g/mol
LogP3.36
Rot. Bonds5

About 2-chloro-4-[[(3S)-3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]methyl]benzoic acid

2-chloro-4-[[(3S)-3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 164633406) has the molecular formula C19H19ClFNO3 and a molecular weight of 363.82 g/mol. Its IUPAC name is 2-chloro-4-[[(3S)-3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[(3S)-3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]methyl]benzoic acid
PubChem CID164633406
Molecular FormulaC19H19ClFNO3
Molecular Weight363.82 g/mol
Exact Mass363.10
IUPAC Name2-chloro-4-[[(3S)-3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CC[C@@](O)(Cc3ccc(F)cc3)C2)cc1Cl
InChIInChI=1S/C19H19ClFNO3/c20-17-9-14(3-6-16(17)18(23)24)11-22-8-7-19(25,12-22)10-13-1-4-15(21)5-2-13/h1-6,9,25H,7-8,10-12H2,(H,23,24)/t19-/m1/s1
InChIKeyBMSKEMCYSGZHFF-LJQANCHMSA-N
XLogP3.36
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(3S)-3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-chloro-4-[[(3S)-3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]methyl]benzoic acid (CID 164633406) is 2-chloro-4-[[(3S)-3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[(3S)-3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[[(3S)-3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CC[C@@](O)(Cc3ccc(F)cc3)C2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[(3S)-3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is BMSKEMCYSGZHFF-LJQANCHMSA-N. The full InChI is InChI=1S/C19H19ClFNO3/c20-17-9-14(3-6-16(17)18(23)24)11-22-8-7-19(25,12-22)10-13-1-4-15(21)5-2-13/h1-6,9,25H,7-8,10-12H2,(H,23,24)/t19-/m1/s1.
What are the key properties of 2-chloro-4-[[(3S)-3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]methyl]benzoic acid?
2-chloro-4-[[(3S)-3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 363.82 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(3S)-3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 164633406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).