3-fluoro-2-[methyl(propoxycarbonyl)amino]benzoic acid

C12H14FNO4 — CID 129317797

IUPAC3-fluoro-2-[methyl(propoxycarbonyl)amino]benzoic acid
SMILESCCCOC(=O)N(C)c1c(F)cccc1C(=O)O
InChIInChI=1S/C12H14FNO4/c1-3-7-18-12(17)14(2)10-8(11(15)16)5-4-6-9(10)13/h4-6H,3,7H2,1-2H3,(H,15,16)
InChIKeyLAMSPLDHJNKMBK-UHFFFAOYSA-N
MW255.24 g/mol
LogP2.51
Rot. Bonds4

About 3-fluoro-2-[methyl(propoxycarbonyl)amino]benzoic acid

3-fluoro-2-[methyl(propoxycarbonyl)amino]benzoic acid (PubChem CID 129317797) has the molecular formula C12H14FNO4 and a molecular weight of 255.24 g/mol. Its IUPAC name is 3-fluoro-2-[methyl(propoxycarbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-[methyl(propoxycarbonyl)amino]benzoic acid
PubChem CID129317797
Molecular FormulaC12H14FNO4
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name3-fluoro-2-[methyl(propoxycarbonyl)amino]benzoic acid
SMILESCCCOC(=O)N(C)c1c(F)cccc1C(=O)O
InChIInChI=1S/C12H14FNO4/c1-3-7-18-12(17)14(2)10-8(11(15)16)5-4-6-9(10)13/h4-6H,3,7H2,1-2H3,(H,15,16)
InChIKeyLAMSPLDHJNKMBK-UHFFFAOYSA-N
XLogP2.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[butan-2-yl(methyl)amino]-3-fluorobenzoic acid
CID 62649994
2,3-bis(propoxycarbonyl)benzoic acid
CID 91156488
propyl N-methyl-N-naphthalen-1-ylcarbamate
CID 71338053
3-fluoro-2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzoic acid
CID 62648719
2-butoxy-3-fluorobenzoic acid
CID 62648647
3-fluoro-2-[(2-propoxyacetyl)amino]benzoic acid
CID 114018238
2-[butan-2-yl(butyl)amino]-3-fluorobenzoic acid
CID 55223203
propyl 2-[(2-fluorobenzoyl)-methylamino]acetate
CID 91711904
3-fluoro-2-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid
CID 55101867
propyl 2-fluoro-6-methylbenzoate
CID 135122544
propyl 2-amino-6-fluorobenzoate
CID 43443196
2-(N-ethyl-3-fluoroanilino)-3-fluorobenzoic acid
CID 62649705

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[methyl(propoxycarbonyl)amino]benzoic acid?
The IUPAC name of 3-fluoro-2-[methyl(propoxycarbonyl)amino]benzoic acid (CID 129317797) is 3-fluoro-2-[methyl(propoxycarbonyl)amino]benzoic acid.
What is the SMILES notation for 3-fluoro-2-[methyl(propoxycarbonyl)amino]benzoic acid?
The canonical SMILES for 3-fluoro-2-[methyl(propoxycarbonyl)amino]benzoic acid is CCCOC(=O)N(C)c1c(F)cccc1C(=O)O.
What is the InChIKey of 3-fluoro-2-[methyl(propoxycarbonyl)amino]benzoic acid?
The InChIKey is LAMSPLDHJNKMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4/c1-3-7-18-12(17)14(2)10-8(11(15)16)5-4-6-9(10)13/h4-6H,3,7H2,1-2H3,(H,15,16).
What are the key properties of 3-fluoro-2-[methyl(propoxycarbonyl)amino]benzoic acid?
3-fluoro-2-[methyl(propoxycarbonyl)amino]benzoic acid has a molecular weight of 255.24 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[methyl(propoxycarbonyl)amino]benzoic acid is sourced from PubChem (CID 129317797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).