4-[4-fluoro-2-[[(3S)-pyrrolidin-3-yl]oxymethyl]phenyl]benzoic acid

C18H18FNO3 — CID 68931749

IUPAC4-[4-fluoro-2-[[(3S)-pyrrolidin-3-yl]oxymethyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(F)cc2CO[C@H]2CCNC2)cc1
InChIInChI=1S/C18H18FNO3/c19-15-5-6-17(12-1-3-13(4-2-12)18(21)22)14(9-15)11-23-16-7-8-20-10-16/h1-6,9,16,20H,7-8,10-11H2,(H,21,22)/t16-/m0/s1
InChIKeyRUKNKOWMZXSSCG-INIZCTEOSA-N
MW315.34 g/mol
LogP3.07
Rot. Bonds5

About 4-[4-fluoro-2-[[(3S)-pyrrolidin-3-yl]oxymethyl]phenyl]benzoic acid

4-[4-fluoro-2-[[(3S)-pyrrolidin-3-yl]oxymethyl]phenyl]benzoic acid (PubChem CID 68931749) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is 4-[4-fluoro-2-[[(3S)-pyrrolidin-3-yl]oxymethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-fluoro-2-[[(3S)-pyrrolidin-3-yl]oxymethyl]phenyl]benzoic acid
PubChem CID68931749
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name4-[4-fluoro-2-[[(3S)-pyrrolidin-3-yl]oxymethyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(F)cc2CO[C@H]2CCNC2)cc1
InChIInChI=1S/C18H18FNO3/c19-15-5-6-17(12-1-3-13(4-2-12)18(21)22)14(9-15)11-23-16-7-8-20-10-16/h1-6,9,16,20H,7-8,10-11H2,(H,21,22)/t16-/m0/s1
InChIKeyRUKNKOWMZXSSCG-INIZCTEOSA-N
XLogP3.07
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-[[(3S)-pyrrolidin-3-yl]oxymethyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-fluoro-2-[[(3S)-pyrrolidin-3-yl]oxymethyl]phenyl]benzoic acid (CID 68931749) is 4-[4-fluoro-2-[[(3S)-pyrrolidin-3-yl]oxymethyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-fluoro-2-[[(3S)-pyrrolidin-3-yl]oxymethyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-fluoro-2-[[(3S)-pyrrolidin-3-yl]oxymethyl]phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(F)cc2CO[C@H]2CCNC2)cc1.
What is the InChIKey of 4-[4-fluoro-2-[[(3S)-pyrrolidin-3-yl]oxymethyl]phenyl]benzoic acid?
The InChIKey is RUKNKOWMZXSSCG-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18FNO3/c19-15-5-6-17(12-1-3-13(4-2-12)18(21)22)14(9-15)11-23-16-7-8-20-10-16/h1-6,9,16,20H,7-8,10-11H2,(H,21,22)/t16-/m0/s1.
What are the key properties of 4-[4-fluoro-2-[[(3S)-pyrrolidin-3-yl]oxymethyl]phenyl]benzoic acid?
4-[4-fluoro-2-[[(3S)-pyrrolidin-3-yl]oxymethyl]phenyl]benzoic acid has a molecular weight of 315.34 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-[[(3S)-pyrrolidin-3-yl]oxymethyl]phenyl]benzoic acid is sourced from PubChem (CID 68931749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).