2-[(3-ethoxy-3-oxopropyl)carbamoylamino]-3-fluorobenzoic acid

C13H15FN2O5 — CID 81498184

IUPAC2-[(3-ethoxy-3-oxopropyl)carbamoylamino]-3-fluorobenzoic acid
SMILESCCOC(=O)CCNC(=O)Nc1c(F)cccc1C(=O)O
InChIInChI=1S/C13H15FN2O5/c1-2-21-10(17)6-7-15-13(20)16-11-8(12(18)19)4-3-5-9(11)14/h3-5H,2,6-7H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeyXELRKSBQRYZAMW-UHFFFAOYSA-N
MW298.27 g/mol
LogP1.60
Rot. Bonds6

About 2-[(3-ethoxy-3-oxopropyl)carbamoylamino]-3-fluorobenzoic acid

2-[(3-ethoxy-3-oxopropyl)carbamoylamino]-3-fluorobenzoic acid (PubChem CID 81498184) has the molecular formula C13H15FN2O5 and a molecular weight of 298.27 g/mol. Its IUPAC name is 2-[(3-ethoxy-3-oxopropyl)carbamoylamino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(3-ethoxy-3-oxopropyl)carbamoylamino]-3-fluorobenzoic acid
PubChem CID81498184
Molecular FormulaC13H15FN2O5
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name2-[(3-ethoxy-3-oxopropyl)carbamoylamino]-3-fluorobenzoic acid
SMILESCCOC(=O)CCNC(=O)Nc1c(F)cccc1C(=O)O
InChIInChI=1S/C13H15FN2O5/c1-2-21-10(17)6-7-15-13(20)16-11-8(12(18)19)4-3-5-9(11)14/h3-5H,2,6-7H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeyXELRKSBQRYZAMW-UHFFFAOYSA-N
XLogP1.60
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,6-difluorophenyl)-3-propylurea
CID 21161249
3-methyl-2-(propylcarbamoylamino)benzoic acid
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3-fluoro-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid
CID 81497678
3-fluoro-2-hydrazinylbenzoic acid
CID 82007573
2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbenzoic acid
CID 106238863
3-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]benzoic acid
CID 81497746
ethyl 3-[(2-ethylbenzoyl)amino]propanoate
CID 70914012
ethyl 3-[(3-fluorophenyl)methylcarbamoylamino]propanoate
CID 108898601
ethyl 3-[3-[(2-chlorobenzoyl)amino]propanoylamino]propanoate
CID 91637595
ethyl 4-[2-[(2-fluorobenzoyl)amino]ethylamino]-4-oxobutanoate
CID 108570798
3-fluoro-2-[(2-propoxyacetyl)amino]benzoic acid
CID 114018238

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-3-oxopropyl)carbamoylamino]-3-fluorobenzoic acid?
The IUPAC name of 2-[(3-ethoxy-3-oxopropyl)carbamoylamino]-3-fluorobenzoic acid (CID 81498184) is 2-[(3-ethoxy-3-oxopropyl)carbamoylamino]-3-fluorobenzoic acid.
What is the SMILES notation for 2-[(3-ethoxy-3-oxopropyl)carbamoylamino]-3-fluorobenzoic acid?
The canonical SMILES for 2-[(3-ethoxy-3-oxopropyl)carbamoylamino]-3-fluorobenzoic acid is CCOC(=O)CCNC(=O)Nc1c(F)cccc1C(=O)O.
What is the InChIKey of 2-[(3-ethoxy-3-oxopropyl)carbamoylamino]-3-fluorobenzoic acid?
The InChIKey is XELRKSBQRYZAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O5/c1-2-21-10(17)6-7-15-13(20)16-11-8(12(18)19)4-3-5-9(11)14/h3-5H,2,6-7H2,1H3,(H,18,19)(H2,15,16,20).
What are the key properties of 2-[(3-ethoxy-3-oxopropyl)carbamoylamino]-3-fluorobenzoic acid?
2-[(3-ethoxy-3-oxopropyl)carbamoylamino]-3-fluorobenzoic acid has a molecular weight of 298.27 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-3-oxopropyl)carbamoylamino]-3-fluorobenzoic acid is sourced from PubChem (CID 81498184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).