ethyl (3R)-1-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate

C17H23N3O6 — CID 8533050

IUPACethyl (3R)-1-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])C1
InChIInChI=1S/C17H23N3O6/c1-3-26-17(22)12-5-4-8-19(10-12)11-16(21)18-14-7-6-13(25-2)9-15(14)20(23)24/h6-7,9,12H,3-5,8,10-11H2,1-2H3,(H,18,21)/t12-/m1/s1
InChIKeyGEFLYWDELKRBKM-GFCCVEGCSA-N
MW365.39 g/mol
LogP1.82
Rot. Bonds7

About ethyl (3R)-1-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate

ethyl (3R)-1-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate (PubChem CID 8533050) has the molecular formula C17H23N3O6 and a molecular weight of 365.39 g/mol. Its IUPAC name is ethyl (3R)-1-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate
PubChem CID8533050
Molecular FormulaC17H23N3O6
Molecular Weight365.39 g/mol
Exact Mass365.16
IUPAC Nameethyl (3R)-1-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])C1
InChIInChI=1S/C17H23N3O6/c1-3-26-17(22)12-5-4-8-19(10-12)11-16(21)18-14-7-6-13(25-2)9-15(14)20(23)24/h6-7,9,12H,3-5,8,10-11H2,1-2H3,(H,18,21)/t12-/m1/s1
InChIKeyGEFLYWDELKRBKM-GFCCVEGCSA-N
XLogP1.82
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 51.82
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 (3R)-1-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]piperidine-3-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 (3R)-1-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 7858903
2-(azocan-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 51170949
ethyl (3S)-1-[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8532970
ethyl (3S)-1-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8547154
N-(4-methoxy-2-nitrophenyl)-2-(3-methylpiperazin-1-yl)acetamide
CID 82017375
ethyl 1-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 8931566
ethyl 1-[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylate
CID 24565121
2-(2-ethylpiperidin-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 46800759
ethyl (3S)-1-[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylate
CID 92807736
ethyl 1-[2-(2-chloroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 51170832
ethyl 3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 3790297
ethyl (3R)-1-[2-(2-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533163

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate (CID 8533050) is ethyl (3R)-1-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])C1.
What is the InChIKey of ethyl (3R)-1-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate?
The InChIKey is GEFLYWDELKRBKM-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H23N3O6/c1-3-26-17(22)12-5-4-8-19(10-12)11-16(21)18-14-7-6-13(25-2)9-15(14)20(23)24/h6-7,9,12H,3-5,8,10-11H2,1-2H3,(H,18,21)/t12-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate has a molecular weight of 365.39 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate is sourced from PubChem (CID 8533050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).