[2-(cyclopropylamino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate

C14H16N2O6 — CID 9390119

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)NC2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O6/c1-2-21-12-6-3-9(7-11(12)16(19)20)14(18)22-8-13(17)15-10-4-5-10/h3,6-7,10H,2,4-5,8H2,1H3,(H,15,17)
InChIKeyWYQCMNMYGBZKSF-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.43
Rot. Bonds7

About [2-(cyclopropylamino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate

[2-(cyclopropylamino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate (PubChem CID 9390119) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
PubChem CID9390119
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)NC2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O6/c1-2-21-12-6-3-9(7-11(12)16(19)20)14(18)22-8-13(17)15-10-4-5-10/h3,6-7,10H,2,4-5,8H2,1H3,(H,15,17)
InChIKeyWYQCMNMYGBZKSF-UHFFFAOYSA-N
XLogP1.43
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9388576
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781532
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 7042976
[2-(cyclopropylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate
CID 61320899
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9389182
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9388457
[2-(cyclopentylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650106
[2-(cyclopropylamino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 2540841
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390137
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2475790
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-ethoxy-3-nitrobenzoate
CID 9390533
[2-(4-chlorophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9389605

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate (CID 9390119) is [2-(cyclopropylamino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate is CCOc1ccc(C(=O)OCC(=O)NC2CC2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate?
The InChIKey is WYQCMNMYGBZKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6/c1-2-21-12-6-3-9(7-11(12)16(19)20)14(18)22-8-13(17)15-10-4-5-10/h3,6-7,10H,2,4-5,8H2,1H3,(H,15,17).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate?
[2-(cyclopropylamino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate has a molecular weight of 308.29 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate is sourced from PubChem (CID 9390119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).