3-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzoic acid

C19H18FNO3 — CID 120691977

IUPAC3-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)N2CCC(Cc3ccc(F)cc3)C2)c1
InChIInChI=1S/C19H18FNO3/c20-17-6-4-13(5-7-17)10-14-8-9-21(12-14)18(22)15-2-1-3-16(11-15)19(23)24/h1-7,11,14H,8-10,12H2,(H,23,24)
InChIKeyVELLZSHVPDYQCZ-UHFFFAOYSA-N
MW327.36 g/mol
LogP3.23
Rot. Bonds4

About 3-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzoic acid

3-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzoic acid (PubChem CID 120691977) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is 3-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzoic acid
PubChem CID120691977
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Name3-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)N2CCC(Cc3ccc(F)cc3)C2)c1
InChIInChI=1S/C19H18FNO3/c20-17-6-4-13(5-7-17)10-14-8-9-21(12-14)18(22)15-2-1-3-16(11-15)19(23)24/h1-7,11,14H,8-10,12H2,(H,23,24)
InChIKeyVELLZSHVPDYQCZ-UHFFFAOYSA-N
XLogP3.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 70786561
3-[[1-(3H-benzimidazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 56886998
2-(3-benzylpyrrolidine-1-carbonyl)pyridine-4-carboxylic acid
CID 122055218
3-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]benzonitrile
CID 166617874
(3-fluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115746310
3-(4-ethylpiperidine-1-carbonyl)benzoic acid
CID 61421711
[3-(dimethylamino)phenyl]-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methanone
CID 166619219
2-amino-1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-phenylpropan-1-one;hydrochloride
CID 120592459
1-[3-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 166613591
2-[2-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 120691991
4-[[1-(4-piperidin-1-ylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 166621031
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzoic acid?
The IUPAC name of 3-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzoic acid (CID 120691977) is 3-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 3-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzoic acid?
The canonical SMILES for 3-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzoic acid is O=C(O)c1cccc(C(=O)N2CCC(Cc3ccc(F)cc3)C2)c1.
What is the InChIKey of 3-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzoic acid?
The InChIKey is VELLZSHVPDYQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO3/c20-17-6-4-13(5-7-17)10-14-8-9-21(12-14)18(22)15-2-1-3-16(11-15)19(23)24/h1-7,11,14H,8-10,12H2,(H,23,24).
What are the key properties of 3-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzoic acid?
3-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzoic acid has a molecular weight of 327.36 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 120691977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).