ethyl (3S)-1-[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate

C17H23N3O6 — CID 8532970

IUPACethyl (3S)-1-[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)C1
InChIInChI=1S/C17H23N3O6/c1-3-26-17(22)12-5-4-8-19(10-12)11-16(21)18-14-9-13(20(23)24)6-7-15(14)25-2/h6-7,9,12H,3-5,8,10-11H2,1-2H3,(H,18,21)/t12-/m0/s1
InChIKeyGDRZLLBXGCQTPV-LBPRGKRZSA-N
MW365.39 g/mol
LogP1.82
Rot. Bonds7

About ethyl (3S)-1-[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate

ethyl (3S)-1-[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate (PubChem CID 8532970) has the molecular formula C17H23N3O6 and a molecular weight of 365.39 g/mol. Its IUPAC name is ethyl (3S)-1-[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate
PubChem CID8532970
Molecular FormulaC17H23N3O6
Molecular Weight365.39 g/mol
Exact Mass365.16
IUPAC Nameethyl (3S)-1-[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)C1
InChIInChI=1S/C17H23N3O6/c1-3-26-17(22)12-5-4-8-19(10-12)11-16(21)18-14-9-13(20(23)24)6-7-15(14)25-2/h6-7,9,12H,3-5,8,10-11H2,1-2H3,(H,18,21)/t12-/m0/s1
InChIKeyGDRZLLBXGCQTPV-LBPRGKRZSA-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'}

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Related Compounds

ethyl (3R)-1-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 7858903
ethyl (3R)-1-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533050
ethyl (3R)-1-[2-[[2-(2-methoxy-5-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperidine-3-carboxylate
CID 51562598
N-(2-methoxy-5-nitrophenyl)-1-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 43923801
ethyl (3S)-1-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8547154
ethyl (3R)-1-[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylate
CID 7745268
ethyl 1-[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylate
CID 3532935
ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 8532160
ethyl (3S)-1-[(3-nitrophenyl)methyl]piperidine-3-carboxylate
CID 792370
ethyl 1-[2-(2-chloroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 51170832
(3R)-N-(2-methoxy-5-nitrophenyl)-1-methylpiperidine-3-carboxamide
CID 99970147
ethyl (3S)-1-[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylate
CID 92807736

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate (CID 8532970) is ethyl (3S)-1-[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)C1.
What is the InChIKey of ethyl (3S)-1-[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate?
The InChIKey is GDRZLLBXGCQTPV-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23N3O6/c1-3-26-17(22)12-5-4-8-19(10-12)11-16(21)18-14-9-13(20(23)24)6-7-15(14)25-2/h6-7,9,12H,3-5,8,10-11H2,1-2H3,(H,18,21)/t12-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-(2-methoxy-5-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 (3S)-1-[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate is sourced from PubChem (CID 8532970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).