ethyl 4-[(3-methoxycarbonyl-5-nitrobenzoyl)amino]piperidine-1-carboxylate

C17H21N3O7 — CID 31843673

IUPACethyl 4-[(3-methoxycarbonyl-5-nitrobenzoyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H21N3O7/c1-3-27-17(23)19-6-4-13(5-7-19)18-15(21)11-8-12(16(22)26-2)10-14(9-11)20(24)25/h8-10,13H,3-7H2,1-2H3,(H,18,21)
InChIKeyJHODRLQTHJLRCS-UHFFFAOYSA-N
MW379.37 g/mol
LogP1.73
Rot. Bonds5

About ethyl 4-[(3-methoxycarbonyl-5-nitrobenzoyl)amino]piperidine-1-carboxylate

ethyl 4-[(3-methoxycarbonyl-5-nitrobenzoyl)amino]piperidine-1-carboxylate (PubChem CID 31843673) has the molecular formula C17H21N3O7 and a molecular weight of 379.37 g/mol. Its IUPAC name is ethyl 4-[(3-methoxycarbonyl-5-nitrobenzoyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-methoxycarbonyl-5-nitrobenzoyl)amino]piperidine-1-carboxylate
PubChem CID31843673
Molecular FormulaC17H21N3O7
Molecular Weight379.37 g/mol
Exact Mass379.14
IUPAC Nameethyl 4-[(3-methoxycarbonyl-5-nitrobenzoyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H21N3O7/c1-3-27-17(23)19-6-4-13(5-7-19)18-15(21)11-8-12(16(22)26-2)10-14(9-11)20(24)25/h8-10,13H,3-7H2,1-2H3,(H,18,21)
InChIKeyJHODRLQTHJLRCS-UHFFFAOYSA-N
XLogP1.73
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[(3-methoxycarbonyl-5-nitrobenzoyl)amino]piperidine-1-carboxylate 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

ethyl 3-(cyclohexylcarbamoyl)-5-nitrobenzoate
CID 43002742
ethyl 3-[(4-ethylcyclohexyl)carbamoyl]-5-nitrobenzoate
CID 112816351
ethyl 3-[[1-(furan-2-carbonyl)piperidin-4-yl]carbamoyl]-5-nitrobenzoate
CID 16962526
ethyl 3-[(1-benzylpiperidin-4-yl)carbamoyl]-5-nitrobenzoate
CID 46798638
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
ethyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]piperidine-1-carboxylate
CID 55936203
ethyl 4-[4-[(4-nitrobenzoyl)amino]butanoylamino]piperidine-1-carboxylate
CID 39611721
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
3-(cyclopropylcarbamoyl)-5-nitrobenzoic acid
CID 69078594
1-N,3-N-dicyclopentyl-5-nitrobenzene-1,3-dicarboxamide
CID 4058305

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-methoxycarbonyl-5-nitrobenzoyl)amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(3-methoxycarbonyl-5-nitrobenzoyl)amino]piperidine-1-carboxylate (CID 31843673) is ethyl 4-[(3-methoxycarbonyl-5-nitrobenzoyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3-methoxycarbonyl-5-nitrobenzoyl)amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3-methoxycarbonyl-5-nitrobenzoyl)amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)CC1.
What is the InChIKey of ethyl 4-[(3-methoxycarbonyl-5-nitrobenzoyl)amino]piperidine-1-carboxylate?
The InChIKey is JHODRLQTHJLRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O7/c1-3-27-17(23)19-6-4-13(5-7-19)18-15(21)11-8-12(16(22)26-2)10-14(9-11)20(24)25/h8-10,13H,3-7H2,1-2H3,(H,18,21).
What are the key properties of ethyl 4-[(3-methoxycarbonyl-5-nitrobenzoyl)amino]piperidine-1-carboxylate?
ethyl 4-[(3-methoxycarbonyl-5-nitrobenzoyl)amino]piperidine-1-carboxylate has a molecular weight of 379.37 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-methoxycarbonyl-5-nitrobenzoyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 31843673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).