(1-amino-1-oxopropan-2-yl) 3-amino-2-ethoxybenzoate

C12H16N2O4 — CID 113386665

IUPAC(1-amino-1-oxopropan-2-yl) 3-amino-2-ethoxybenzoate
SMILESCCOc1c(N)cccc1C(=O)OC(C)C(N)=O
InChIInChI=1S/C12H16N2O4/c1-3-17-10-8(5-4-6-9(10)13)12(16)18-7(2)11(14)15/h4-7H,3,13H2,1-2H3,(H2,14,15)
InChIKeyGYSMCSDCSNERFE-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.70
Rot. Bonds5

About (1-amino-1-oxopropan-2-yl) 3-amino-2-ethoxybenzoate

(1-amino-1-oxopropan-2-yl) 3-amino-2-ethoxybenzoate (PubChem CID 113386665) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (1-amino-1-oxopropan-2-yl) 3-amino-2-ethoxybenzoate.

Molecular Properties

Compound Name(1-amino-1-oxopropan-2-yl) 3-amino-2-ethoxybenzoate
PubChem CID113386665
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(1-amino-1-oxopropan-2-yl) 3-amino-2-ethoxybenzoate
SMILESCCOc1c(N)cccc1C(=O)OC(C)C(N)=O
InChIInChI=1S/C12H16N2O4/c1-3-17-10-8(5-4-6-9(10)13)12(16)18-7(2)11(14)15/h4-7H,3,13H2,1-2H3,(H2,14,15)
InChIKeyGYSMCSDCSNERFE-UHFFFAOYSA-N
XLogP0.70
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-amino-1-oxopropan-2-yl) 2-aminobenzoate
CID 60625431
[(2R)-1-amino-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606844
2-propan-2-ylsulfonylethyl 3-amino-2-ethoxybenzoate
CID 106728887
ethyl 3-amino-2-(3-methylbutoxy)benzoate
CID 112579665
3-amino-2-ethoxy-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 113472635
3-amino-2-ethoxy-N-methylbenzamide
CID 112693169
3-amino-2-ethoxy-N-(2-hydroxypropyl)benzamide
CID 113386382
(1-amino-1-oxopropan-2-yl) 3,4,5-triethoxybenzoate
CID 6914992
3-amino-2-nonoxybenzamide
CID 107873437
2-O-(1-amino-1-oxopropan-2-yl) 1-O-methyl benzene-1,2-dicarboxylate
CID 56504712
[(2S)-1-amino-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 2667445
3-amino-N-butyl-2-ethoxy-N-methylbenzamide
CID 113386345

Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxopropan-2-yl) 3-amino-2-ethoxybenzoate?
The IUPAC name of (1-amino-1-oxopropan-2-yl) 3-amino-2-ethoxybenzoate (CID 113386665) is (1-amino-1-oxopropan-2-yl) 3-amino-2-ethoxybenzoate.
What is the SMILES notation for (1-amino-1-oxopropan-2-yl) 3-amino-2-ethoxybenzoate?
The canonical SMILES for (1-amino-1-oxopropan-2-yl) 3-amino-2-ethoxybenzoate is CCOc1c(N)cccc1C(=O)OC(C)C(N)=O.
What is the InChIKey of (1-amino-1-oxopropan-2-yl) 3-amino-2-ethoxybenzoate?
The InChIKey is GYSMCSDCSNERFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-17-10-8(5-4-6-9(10)13)12(16)18-7(2)11(14)15/h4-7H,3,13H2,1-2H3,(H2,14,15).
What are the key properties of (1-amino-1-oxopropan-2-yl) 3-amino-2-ethoxybenzoate?
(1-amino-1-oxopropan-2-yl) 3-amino-2-ethoxybenzoate has a molecular weight of 252.27 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxopropan-2-yl) 3-amino-2-ethoxybenzoate is sourced from PubChem (CID 113386665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).