2-fluoro-5-(2-methylpropoxycarbonylamino)benzoic acid

C12H14FNO4 — CID 60827611

IUPAC2-fluoro-5-(2-methylpropoxycarbonylamino)benzoic acid
SMILESCC(C)COC(=O)Nc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C12H14FNO4/c1-7(2)6-18-12(17)14-8-3-4-10(13)9(5-8)11(15)16/h3-5,7H,6H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyMGCLCHWLAKWXPZ-UHFFFAOYSA-N
MW255.24 g/mol
LogP2.73
Rot. Bonds4

About 2-fluoro-5-(2-methylpropoxycarbonylamino)benzoic acid

2-fluoro-5-(2-methylpropoxycarbonylamino)benzoic acid (PubChem CID 60827611) has the molecular formula C12H14FNO4 and a molecular weight of 255.24 g/mol. Its IUPAC name is 2-fluoro-5-(2-methylpropoxycarbonylamino)benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-(2-methylpropoxycarbonylamino)benzoic acid
PubChem CID60827611
Molecular FormulaC12H14FNO4
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name2-fluoro-5-(2-methylpropoxycarbonylamino)benzoic acid
SMILESCC(C)COC(=O)Nc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C12H14FNO4/c1-7(2)6-18-12(17)14-8-3-4-10(13)9(5-8)11(15)16/h3-5,7H,6H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyMGCLCHWLAKWXPZ-UHFFFAOYSA-N
XLogP2.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylpropyl N-[3-(2-cyanoacetyl)-4-fluorophenyl]carbamate
CID 134439150
2,3-dimethyl-5-(2-methylpropoxycarbonylamino)benzoic acid
CID 63021039
2-methylpropyl N-(3-fluorophenyl)carbamate
CID 15908281
5-[(4-amino-2-methylbutanoyl)amino]-2-fluorobenzoic acid
CID 80542603
3-(2-methylpropoxycarbonylamino)propyl N-(3,4-difluorophenyl)carbamate
CID 69129681
2-fluoro-5-(4-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 61199351
2-methylpropyl N-[4-[4-(2-methylpropoxycarbonylamino)phenyl]phenyl]carbamate
CID 18877627
5-(2-aminobutanoylamino)-2-fluorobenzoic acid
CID 43712184
2-methylpropyl N-(4-chloro-3-hydroxyphenyl)carbamate
CID 64786534
2-fluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 61183194
5-[[butan-2-yl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 61196807
2-fluoro-5-[[2-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 55061089

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(2-methylpropoxycarbonylamino)benzoic acid?
The IUPAC name of 2-fluoro-5-(2-methylpropoxycarbonylamino)benzoic acid (CID 60827611) is 2-fluoro-5-(2-methylpropoxycarbonylamino)benzoic acid.
What is the SMILES notation for 2-fluoro-5-(2-methylpropoxycarbonylamino)benzoic acid?
The canonical SMILES for 2-fluoro-5-(2-methylpropoxycarbonylamino)benzoic acid is CC(C)COC(=O)Nc1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 2-fluoro-5-(2-methylpropoxycarbonylamino)benzoic acid?
The InChIKey is MGCLCHWLAKWXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4/c1-7(2)6-18-12(17)14-8-3-4-10(13)9(5-8)11(15)16/h3-5,7H,6H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 2-fluoro-5-(2-methylpropoxycarbonylamino)benzoic acid?
2-fluoro-5-(2-methylpropoxycarbonylamino)benzoic acid has a molecular weight of 255.24 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(2-methylpropoxycarbonylamino)benzoic acid is sourced from PubChem (CID 60827611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).