[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate

C18H25N3O5 — CID 9045866

IUPAC[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate
SMILESCCNC(=O)[C@H](C)OC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H25N3O5/c1-3-19-17(22)13(2)26-18(23)14-8-9-15(16(12-14)21(24)25)20-10-6-4-5-7-11-20/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,19,22)/t13-/m0/s1
InChIKeySRBWJEMNEKLCJA-ZDUSSCGKSA-N
MW363.41 g/mol
LogP2.66
Rot. Bonds6

About [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate

[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate (PubChem CID 9045866) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate
PubChem CID9045866
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate
SMILESCCNC(=O)[C@H](C)OC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H25N3O5/c1-3-19-17(22)13(2)26-18(23)14-8-9-15(16(12-14)21(24)25)20-10-6-4-5-7-11-20/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,19,22)/t13-/m0/s1
InChIKeySRBWJEMNEKLCJA-ZDUSSCGKSA-N
XLogP2.66
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.66
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 [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-(azepan-1-yl)-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-(benzylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378871
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7939479
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7781990
[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 42902111
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378878
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 46619982
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7857852
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 9045869
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7782220
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7379085
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858059
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 9412485

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate?
The IUPAC name of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate (CID 9045866) is [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate?
The canonical SMILES for [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate is CCNC(=O)[C@H](C)OC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate?
The InChIKey is SRBWJEMNEKLCJA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-3-19-17(22)13(2)26-18(23)14-8-9-15(16(12-14)21(24)25)20-10-6-4-5-7-11-20/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,19,22)/t13-/m0/s1.
What are the key properties of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate?
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate has a molecular weight of 363.41 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 9045866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).