[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate

C15H18N2O6 — CID 9389182

IUPAC[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)O[C@H](C)C(=O)NC2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O6/c1-3-22-13-7-4-10(8-12(13)17(20)21)15(19)23-9(2)14(18)16-11-5-6-11/h4,7-9,11H,3,5-6H2,1-2H3,(H,16,18)/t9-/m1/s1
InChIKeyHEAVVXRZTOPPBH-SECBINFHSA-N
MW322.32 g/mol
LogP1.82
Rot. Bonds7

About [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate (PubChem CID 9389182) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
PubChem CID9389182
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Name[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)O[C@H](C)C(=O)NC2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O6/c1-3-22-13-7-4-10(8-12(13)17(20)21)15(19)23-9(2)14(18)16-11-5-6-11/h4,7-9,11H,3,5-6H2,1-2H3,(H,16,18)/t9-/m1/s1
InChIKeyHEAVVXRZTOPPBH-SECBINFHSA-N
XLogP1.82
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.82
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'}

Analyze [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7811553
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9306209
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate
CID 7726026
[2-(cyclopropylamino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390119
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 8630084
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 8630088
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649945
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9306389
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 55361938
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9389044
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 46809257
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 8527801

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate?
The IUPAC name of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate (CID 9389182) is [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate.
What is the SMILES notation for [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate?
The canonical SMILES for [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate is CCOc1ccc(C(=O)O[C@H](C)C(=O)NC2CC2)cc1[N+](=O)[O-].
What is the InChIKey of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate?
The InChIKey is HEAVVXRZTOPPBH-SECBINFHSA-N. The full InChI is InChI=1S/C15H18N2O6/c1-3-22-13-7-4-10(8-12(13)17(20)21)15(19)23-9(2)14(18)16-11-5-6-11/h4,7-9,11H,3,5-6H2,1-2H3,(H,16,18)/t9-/m1/s1.
What are the key properties of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate?
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate has a molecular weight of 322.32 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate is sourced from PubChem (CID 9389182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).