3-[(2-fluorophenyl)methyl-[(2S)-1-methoxypropan-2-yl]carbamoyl]benzoic acid

C19H20FNO4 — CID 126435798

IUPAC3-[(2-fluorophenyl)methyl-[(2S)-1-methoxypropan-2-yl]carbamoyl]benzoic acid
SMILESCOC[C@H](C)N(Cc1ccccc1F)C(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C19H20FNO4/c1-13(12-25-2)21(11-16-6-3-4-9-17(16)20)18(22)14-7-5-8-15(10-14)19(23)24/h3-10,13H,11-12H2,1-2H3,(H,23,24)/t13-/m0/s1
InChIKeySQIIZORPRMTWRS-ZDUSSCGKSA-N
MW345.37 g/mol
LogP3.20
Rot. Bonds7

About 3-[(2-fluorophenyl)methyl-[(2S)-1-methoxypropan-2-yl]carbamoyl]benzoic acid

3-[(2-fluorophenyl)methyl-[(2S)-1-methoxypropan-2-yl]carbamoyl]benzoic acid (PubChem CID 126435798) has the molecular formula C19H20FNO4 and a molecular weight of 345.37 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl-[(2S)-1-methoxypropan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl-[(2S)-1-methoxypropan-2-yl]carbamoyl]benzoic acid
PubChem CID126435798
Molecular FormulaC19H20FNO4
Molecular Weight345.37 g/mol
Exact Mass345.14
IUPAC Name3-[(2-fluorophenyl)methyl-[(2S)-1-methoxypropan-2-yl]carbamoyl]benzoic acid
SMILESCOC[C@H](C)N(Cc1ccccc1F)C(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C19H20FNO4/c1-13(12-25-2)21(11-16-6-3-4-9-17(16)20)18(22)14-7-5-8-15(10-14)19(23)24/h3-10,13H,11-12H2,1-2H3,(H,23,24)/t13-/m0/s1
InChIKeySQIIZORPRMTWRS-ZDUSSCGKSA-N
XLogP3.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide;hydrochloride
CID 171667389
3-[(2-fluorophenyl)methyl-hydroxycarbamoyl]benzoic acid
CID 175287376
3-fluoro-4-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]benzoic acid
CID 63075070
2-[(2-fluorophenyl)methyl-methylamino]-3-methoxypropanoic acid
CID 103224583
3-cyano-N-ethyl-N-(1-methoxypropan-2-yl)benzamide
CID 54942871
N-[(2-fluorophenyl)methyl]-N-methylbenzamide
CID 60628244
1-[ethyl(1-methoxypropan-2-yl)amino]-3-(2-fluorophenyl)propan-2-one
CID 55010600
4-fluoro-3-[[2-methoxyethyl(propan-2-yl)amino]methyl]benzoic acid
CID 82965404
N-[[3-[(2-fluorophenyl)methoxy]phenyl]methyl]-N-[(2R)-1-methoxypropan-2-yl]imidazo[1,2-a]pyridine-2-carboxamide
CID 146264140
4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzoic acid
CID 63075063
4-[(2-fluorophenyl)methyl-methylamino]benzoic acid
CID 39359993
3-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid
CID 54876161

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl-[(2S)-1-methoxypropan-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 3-[(2-fluorophenyl)methyl-[(2S)-1-methoxypropan-2-yl]carbamoyl]benzoic acid (CID 126435798) is 3-[(2-fluorophenyl)methyl-[(2S)-1-methoxypropan-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl-[(2S)-1-methoxypropan-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 3-[(2-fluorophenyl)methyl-[(2S)-1-methoxypropan-2-yl]carbamoyl]benzoic acid is COC[C@H](C)N(Cc1ccccc1F)C(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2-fluorophenyl)methyl-[(2S)-1-methoxypropan-2-yl]carbamoyl]benzoic acid?
The InChIKey is SQIIZORPRMTWRS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20FNO4/c1-13(12-25-2)21(11-16-6-3-4-9-17(16)20)18(22)14-7-5-8-15(10-14)19(23)24/h3-10,13H,11-12H2,1-2H3,(H,23,24)/t13-/m0/s1.
What are the key properties of 3-[(2-fluorophenyl)methyl-[(2S)-1-methoxypropan-2-yl]carbamoyl]benzoic acid?
3-[(2-fluorophenyl)methyl-[(2S)-1-methoxypropan-2-yl]carbamoyl]benzoic acid has a molecular weight of 345.37 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl-[(2S)-1-methoxypropan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 126435798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).