2-fluoro-4-(1-phenylmethoxycarbonylpyrrolidin-2-yl)benzoic acid

C19H18FNO4 — CID 66621304

IUPAC2-fluoro-4-(1-phenylmethoxycarbonylpyrrolidin-2-yl)benzoic acid
SMILESO=C(O)c1ccc(C2CCCN2C(=O)OCc2ccccc2)cc1F
InChIInChI=1S/C19H18FNO4/c20-16-11-14(8-9-15(16)18(22)23)17-7-4-10-21(17)19(24)25-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,17H,4,7,10,12H2,(H,22,23)
InChIKeyYZSQINFLURMUNX-UHFFFAOYSA-N
MW343.35 g/mol
LogP4.00
Rot. Bonds4

About 2-fluoro-4-(1-phenylmethoxycarbonylpyrrolidin-2-yl)benzoic acid

2-fluoro-4-(1-phenylmethoxycarbonylpyrrolidin-2-yl)benzoic acid (PubChem CID 66621304) has the molecular formula C19H18FNO4 and a molecular weight of 343.35 g/mol. Its IUPAC name is 2-fluoro-4-(1-phenylmethoxycarbonylpyrrolidin-2-yl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(1-phenylmethoxycarbonylpyrrolidin-2-yl)benzoic acid
PubChem CID66621304
Molecular FormulaC19H18FNO4
Molecular Weight343.35 g/mol
Exact Mass343.12
IUPAC Name2-fluoro-4-(1-phenylmethoxycarbonylpyrrolidin-2-yl)benzoic acid
SMILESO=C(O)c1ccc(C2CCCN2C(=O)OCc2ccccc2)cc1F
InChIInChI=1S/C19H18FNO4/c20-16-11-14(8-9-15(16)18(22)23)17-7-4-10-21(17)19(24)25-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,17H,4,7,10,12H2,(H,22,23)
InChIKeyYZSQINFLURMUNX-UHFFFAOYSA-N
XLogP4.00
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2-(3-fluoro-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 66621283
benzyl 2-(3-aminophenyl)pyrrolidine-1-carboxylate
CID 84818132
benzyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 137320135
benzyl (2R,4S)-2-(3,4-difluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 86672011
benzyl 2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 175376417
benzyl 2-[6-(methylamino)-3-pyridinyl]piperidine-1-carboxylate
CID 102539733
benzyl (2S)-2-pyridin-2-ylpyrrolidine-1-carboxylate
CID 14814122
benzyl (2S)-2-[4-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]phenyl]pyrrolidine-1-carboxylate
CID 59222264
benzyl 2-(1-benzylpyridin-1-ium-3-yl)piperidine-1-carboxylate
CID 102054099
[amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride
CID 135905283
benzyl (2S,4R)-4-fluoro-2-phenylpiperidine-1-carboxylate
CID 140925152
benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate
CID 21051103

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(1-phenylmethoxycarbonylpyrrolidin-2-yl)benzoic acid?
The IUPAC name of 2-fluoro-4-(1-phenylmethoxycarbonylpyrrolidin-2-yl)benzoic acid (CID 66621304) is 2-fluoro-4-(1-phenylmethoxycarbonylpyrrolidin-2-yl)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(1-phenylmethoxycarbonylpyrrolidin-2-yl)benzoic acid?
The canonical SMILES for 2-fluoro-4-(1-phenylmethoxycarbonylpyrrolidin-2-yl)benzoic acid is O=C(O)c1ccc(C2CCCN2C(=O)OCc2ccccc2)cc1F.
What is the InChIKey of 2-fluoro-4-(1-phenylmethoxycarbonylpyrrolidin-2-yl)benzoic acid?
The InChIKey is YZSQINFLURMUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO4/c20-16-11-14(8-9-15(16)18(22)23)17-7-4-10-21(17)19(24)25-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,17H,4,7,10,12H2,(H,22,23).
What are the key properties of 2-fluoro-4-(1-phenylmethoxycarbonylpyrrolidin-2-yl)benzoic acid?
2-fluoro-4-(1-phenylmethoxycarbonylpyrrolidin-2-yl)benzoic acid has a molecular weight of 343.35 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(1-phenylmethoxycarbonylpyrrolidin-2-yl)benzoic acid is sourced from PubChem (CID 66621304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).