methyl 1-(3-methoxycarbonyl-5-nitrobenzoyl)piperidine-4-carboxylate

C16H18N2O7 — CID 1346445

IUPACmethyl 1-(3-methoxycarbonyl-5-nitrobenzoyl)piperidine-4-carboxylate
SMILESCOC(=O)c1cc(C(=O)N2CCC(C(=O)OC)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O7/c1-24-15(20)10-3-5-17(6-4-10)14(19)11-7-12(16(21)25-2)9-13(8-11)18(22)23/h7-10H,3-6H2,1-2H3
InChIKeyLAXGYJSNVIQBPF-UHFFFAOYSA-N
MW350.33 g/mol
LogP1.41
Rot. Bonds4

About methyl 1-(3-methoxycarbonyl-5-nitrobenzoyl)piperidine-4-carboxylate

methyl 1-(3-methoxycarbonyl-5-nitrobenzoyl)piperidine-4-carboxylate (PubChem CID 1346445) has the molecular formula C16H18N2O7 and a molecular weight of 350.33 g/mol. Its IUPAC name is methyl 1-(3-methoxycarbonyl-5-nitrobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methoxycarbonyl-5-nitrobenzoyl)piperidine-4-carboxylate
PubChem CID1346445
Molecular FormulaC16H18N2O7
Molecular Weight350.33 g/mol
Exact Mass350.11
IUPAC Namemethyl 1-(3-methoxycarbonyl-5-nitrobenzoyl)piperidine-4-carboxylate
SMILESCOC(=O)c1cc(C(=O)N2CCC(C(=O)OC)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O7/c1-24-15(20)10-3-5-17(6-4-10)14(19)11-7-12(16(21)25-2)9-13(8-11)18(22)23/h7-10H,3-6H2,1-2H3
InChIKeyLAXGYJSNVIQBPF-UHFFFAOYSA-N
XLogP1.41
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 51.41
H-Bond Donors ≤ 50
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

methyl 3-(4-cyclopropylpiperazine-1-carbonyl)-5-nitrobenzoate
CID 86853723
methyl 3-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-5-nitrobenzoate
CID 24567040
methyl 1-(3-methyl-4-nitrobenzoyl)piperidine-4-carboxylate
CID 884120
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
1-(3-fluoro-5-nitrobenzoyl)piperidine-4-carboxylic acid
CID 81456648
1-O-methyl 3-O-(2-oxo-2-piperidin-1-ylethyl) 5-nitrobenzene-1,3-dicarboxylate
CID 2356135
methyl 3-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl)-5-nitrobenzoate
CID 166383650
3-[4-(butylcarbamoyl)piperidine-1-carbonyl]-5-nitrobenzoic acid
CID 120691825
ethyl 4-[(3-methoxycarbonyl-5-nitrobenzoyl)amino]piperidine-1-carboxylate
CID 31843673
methyl 1-(3,5-dichloro-4-methoxybenzoyl)piperidine-4-carboxylate
CID 51219311
methyl 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-5-nitrobenzoate
CID 55473773
methyl 1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 78919014

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-methoxycarbonyl-5-nitrobenzoyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(3-methoxycarbonyl-5-nitrobenzoyl)piperidine-4-carboxylate (CID 1346445) is methyl 1-(3-methoxycarbonyl-5-nitrobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(3-methoxycarbonyl-5-nitrobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(3-methoxycarbonyl-5-nitrobenzoyl)piperidine-4-carboxylate is COC(=O)c1cc(C(=O)N2CCC(C(=O)OC)CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 1-(3-methoxycarbonyl-5-nitrobenzoyl)piperidine-4-carboxylate?
The InChIKey is LAXGYJSNVIQBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O7/c1-24-15(20)10-3-5-17(6-4-10)14(19)11-7-12(16(21)25-2)9-13(8-11)18(22)23/h7-10H,3-6H2,1-2H3.
What are the key properties of methyl 1-(3-methoxycarbonyl-5-nitrobenzoyl)piperidine-4-carboxylate?
methyl 1-(3-methoxycarbonyl-5-nitrobenzoyl)piperidine-4-carboxylate has a molecular weight of 350.33 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methoxycarbonyl-5-nitrobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 1346445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).