[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-aminobenzoate

C13H18N2O3 — CID 60665618

IUPAC[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-aminobenzoate
SMILESCC(C)NC(=O)C(C)OC(=O)c1cccc(N)c1
InChIInChI=1S/C13H18N2O3/c1-8(2)15-12(16)9(3)18-13(17)10-5-4-6-11(14)7-10/h4-9H,14H2,1-3H3,(H,15,16)
InChIKeyFLDPILSISGUPGS-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.34
Rot. Bonds4

About [1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-aminobenzoate

[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-aminobenzoate (PubChem CID 60665618) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is [1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-aminobenzoate.

Molecular Properties

Compound Name[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-aminobenzoate
PubChem CID60665618
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-aminobenzoate
SMILESCC(C)NC(=O)C(C)OC(=O)c1cccc(N)c1
InChIInChI=1S/C13H18N2O3/c1-8(2)15-12(16)9(3)18-13(17)10-5-4-6-11(14)7-10/h4-9H,14H2,1-3H3,(H,15,16)
InChIKeyFLDPILSISGUPGS-UHFFFAOYSA-N
XLogP1.34
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[1-oxo-1-(pentan-3-ylamino)propan-2-yl] 3-aminobenzoate
CID 60720865
[1-oxo-1-(pentan-2-ylamino)propan-2-yl] 3-aminobenzoate
CID 60720895
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-aminobenzoate
CID 95325839
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-aminobenzoate
CID 23887959
[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl] 3-aminobenzoate
CID 23744803
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3,4-dichlorobenzoate
CID 9487944
[1-(diethylamino)-1-oxopropan-2-yl] 3-aminobenzoate
CID 60720897
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 46810080
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-aminobenzoate
CID 23860226
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 55366889
methyl 2-[2-(3-aminobenzoyl)oxypropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23999890
[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-aminobenzoate
CID 23888061

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-aminobenzoate?
The IUPAC name of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-aminobenzoate (CID 60665618) is [1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-aminobenzoate.
What is the SMILES notation for [1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-aminobenzoate?
The canonical SMILES for [1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-aminobenzoate is CC(C)NC(=O)C(C)OC(=O)c1cccc(N)c1.
What is the InChIKey of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-aminobenzoate?
The InChIKey is FLDPILSISGUPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-8(2)15-12(16)9(3)18-13(17)10-5-4-6-11(14)7-10/h4-9H,14H2,1-3H3,(H,15,16).
What are the key properties of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-aminobenzoate?
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-aminobenzoate has a molecular weight of 250.30 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-aminobenzoate is sourced from PubChem (CID 60665618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).