ethyl (3R)-1-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate

C18H25N3O6 — CID 7858903

IUPACethyl (3R)-1-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)C1
InChIInChI=1S/C18H25N3O6/c1-4-27-18(23)13-6-5-7-20(10-13)11-17(22)19-14-9-16(26-3)15(21(24)25)8-12(14)2/h8-9,13H,4-7,10-11H2,1-3H3,(H,19,22)/t13-/m1/s1
InChIKeyISCBJAZOHTVISS-CYBMUJFWSA-N
MW379.41 g/mol
LogP2.13
Rot. Bonds7

About ethyl (3R)-1-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate

ethyl (3R)-1-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate (PubChem CID 7858903) has the molecular formula C18H25N3O6 and a molecular weight of 379.41 g/mol. Its IUPAC name is ethyl (3R)-1-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate
PubChem CID7858903
Molecular FormulaC18H25N3O6
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Nameethyl (3R)-1-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)C1
InChIInChI=1S/C18H25N3O6/c1-4-27-18(23)13-6-5-7-20(10-13)11-17(22)19-14-9-16(26-3)15(21(24)25)8-12(14)2/h8-9,13H,4-7,10-11H2,1-3H3,(H,19,22)/t13-/m1/s1
InChIKeyISCBJAZOHTVISS-CYBMUJFWSA-N
XLogP2.13
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.13
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 (3S)-1-[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8532970
ethyl (3R)-1-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533050
ethyl (3S)-1-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8547154
ethyl 1-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931511
ethyl (3R)-1-[2-[[2-(2-methoxy-5-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperidine-3-carboxylate
CID 51562598
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 (3S)-1-[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylate
CID 92807736
ethyl 1-[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylate
CID 24565121
ethyl 1-[2-(2-chloroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 51170832
ethyl (3R)-1-[2-(2-bromoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533058
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-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate (CID 7858903) is ethyl (3R)-1-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(CC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)C1.
What is the InChIKey of ethyl (3R)-1-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate?
The InChIKey is ISCBJAZOHTVISS-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H25N3O6/c1-4-27-18(23)13-6-5-7-20(10-13)11-17(22)19-14-9-16(26-3)15(21(24)25)8-12(14)2/h8-9,13H,4-7,10-11H2,1-3H3,(H,19,22)/t13-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate has a molecular weight of 379.41 g/mol, XLogP of 2.13, 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-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate is sourced from PubChem (CID 7858903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).