3-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid

C13H14FN3O4 — CID 61202693

IUPAC3-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid
SMILESO=C(CNC(=O)Nc1cc(C(=O)O)ccc1F)NC1CC1
InChIInChI=1S/C13H14FN3O4/c14-9-4-1-7(12(19)20)5-10(9)17-13(21)15-6-11(18)16-8-2-3-8/h1,4-5,8H,2-3,6H2,(H,16,18)(H,19,20)(H2,15,17,21)
InChIKeyUYGZFANHICRVMH-UHFFFAOYSA-N
MW295.27 g/mol
LogP0.92
Rot. Bonds5

About 3-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid

3-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid (PubChem CID 61202693) has the molecular formula C13H14FN3O4 and a molecular weight of 295.27 g/mol. Its IUPAC name is 3-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid
PubChem CID61202693
Molecular FormulaC13H14FN3O4
Molecular Weight295.27 g/mol
Exact Mass295.10
IUPAC Name3-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid
SMILESO=C(CNC(=O)Nc1cc(C(=O)O)ccc1F)NC1CC1
InChIInChI=1S/C13H14FN3O4/c14-9-4-1-7(12(19)20)5-10(9)17-13(21)15-6-11(18)16-8-2-3-8/h1,4-5,8H,2-3,6H2,(H,16,18)(H,19,20)(H2,15,17,21)
InChIKeyUYGZFANHICRVMH-UHFFFAOYSA-N
XLogP0.92
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-3-hydroxybenzoic acid
CID 61202694
4-fluoro-3-(piperidin-4-ylcarbamoylamino)benzoic acid
CID 61402803
4-fluoro-3-(oxan-4-ylmethylcarbamoylamino)benzoic acid
CID 63705581
4-fluoro-3-(prop-2-ynylcarbamoylamino)benzoic acid
CID 61192584
3-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-fluorobenzoic acid
CID 63996542
4-fluoro-3-[(2-methylcyclopropyl)carbamoylamino]benzoic acid
CID 62410543
3-(3-cyclopentylpropanoylamino)-4-fluorobenzoic acid
CID 60748335
4-fluoro-3-[(2-methylcyclohexyl)carbamoylamino]benzoic acid
CID 61190333
4-fluoro-3-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
CID 61223434
4-fluoro-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid
CID 113480302
N-cyclopropyl-2-(2,5-difluoroanilino)acetamide
CID 28574514
4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-methylbenzoic acid
CID 63212554

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid?
The IUPAC name of 3-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid (CID 61202693) is 3-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid is O=C(CNC(=O)Nc1cc(C(=O)O)ccc1F)NC1CC1.
What is the InChIKey of 3-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid?
The InChIKey is UYGZFANHICRVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O4/c14-9-4-1-7(12(19)20)5-10(9)17-13(21)15-6-11(18)16-8-2-3-8/h1,4-5,8H,2-3,6H2,(H,16,18)(H,19,20)(H2,15,17,21).
What are the key properties of 3-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid?
3-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid has a molecular weight of 295.27 g/mol, XLogP of 0.92, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid is sourced from PubChem (CID 61202693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).