2-fluoro-4-(1-methoxypentan-2-ylcarbamoylamino)benzoic acid

C14H19FN2O4 — CID 107796311

IUPAC2-fluoro-4-(1-methoxypentan-2-ylcarbamoylamino)benzoic acid
SMILESCCCC(COC)NC(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C14H19FN2O4/c1-3-4-10(8-21-2)17-14(20)16-9-5-6-11(13(18)19)12(15)7-9/h5-7,10H,3-4,8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyKCZRBDGSEHDSQE-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.46
Rot. Bonds7

About 2-fluoro-4-(1-methoxypentan-2-ylcarbamoylamino)benzoic acid

2-fluoro-4-(1-methoxypentan-2-ylcarbamoylamino)benzoic acid (PubChem CID 107796311) has the molecular formula C14H19FN2O4 and a molecular weight of 298.31 g/mol. Its IUPAC name is 2-fluoro-4-(1-methoxypentan-2-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(1-methoxypentan-2-ylcarbamoylamino)benzoic acid
PubChem CID107796311
Molecular FormulaC14H19FN2O4
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name2-fluoro-4-(1-methoxypentan-2-ylcarbamoylamino)benzoic acid
SMILESCCCC(COC)NC(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C14H19FN2O4/c1-3-4-10(8-21-2)17-14(20)16-9-5-6-11(13(18)19)12(15)7-9/h5-7,10H,3-4,8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyKCZRBDGSEHDSQE-UHFFFAOYSA-N
XLogP2.46
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-(hexan-3-ylcarbamoylamino)benzoic acid
CID 107796239
4-(1-methoxypentan-2-ylamino)-2-methylbenzoic acid
CID 81281965
2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]amino]benzoic acid
CID 107796183
2-bromo-4-(1-methoxypentan-2-ylamino)benzoic acid
CID 107282124
2-fluoro-4-[(2-methoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 114002321
4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-fluorobenzoic acid
CID 107795962
2-fluoro-4-(pentylcarbamoylamino)benzoic acid
CID 107795733
1-(4-chlorophenyl)-3-(4-hydroxy-1-methoxybutan-2-yl)urea
CID 113240168
2-hydroxy-4-(pentan-2-ylcarbamoylamino)benzoic acid
CID 61183092
4-fluoro-2-iodo-N-(1-methoxypentan-2-yl)benzamide
CID 114029293
2-fluoro-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid
CID 106162247
4-(1-cyclopropylbutan-2-ylamino)-2-fluorobenzoic acid
CID 115485480

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(1-methoxypentan-2-ylcarbamoylamino)benzoic acid?
The IUPAC name of 2-fluoro-4-(1-methoxypentan-2-ylcarbamoylamino)benzoic acid (CID 107796311) is 2-fluoro-4-(1-methoxypentan-2-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(1-methoxypentan-2-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-fluoro-4-(1-methoxypentan-2-ylcarbamoylamino)benzoic acid is CCCC(COC)NC(=O)Nc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-(1-methoxypentan-2-ylcarbamoylamino)benzoic acid?
The InChIKey is KCZRBDGSEHDSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O4/c1-3-4-10(8-21-2)17-14(20)16-9-5-6-11(13(18)19)12(15)7-9/h5-7,10H,3-4,8H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-fluoro-4-(1-methoxypentan-2-ylcarbamoylamino)benzoic acid?
2-fluoro-4-(1-methoxypentan-2-ylcarbamoylamino)benzoic acid has a molecular weight of 298.31 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(1-methoxypentan-2-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 107796311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).