methyl 3-(4-methylpiperidine-1-carbonyl)-5-nitrobenzoate

C15H18N2O5 — CID 777805

IUPACmethyl 3-(4-methylpiperidine-1-carbonyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)N2CCC(C)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O5/c1-10-3-5-16(6-4-10)14(18)11-7-12(15(19)22-2)9-13(8-11)17(20)21/h7-10H,3-6H2,1-2H3
InChIKeyOHAWEHZIKCRGIJ-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.25
Rot. Bonds3

About methyl 3-(4-methylpiperidine-1-carbonyl)-5-nitrobenzoate

methyl 3-(4-methylpiperidine-1-carbonyl)-5-nitrobenzoate (PubChem CID 777805) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is methyl 3-(4-methylpiperidine-1-carbonyl)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-(4-methylpiperidine-1-carbonyl)-5-nitrobenzoate
PubChem CID777805
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Namemethyl 3-(4-methylpiperidine-1-carbonyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)N2CCC(C)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O5/c1-10-3-5-16(6-4-10)14(18)11-7-12(15(19)22-2)9-13(8-11)17(20)21/h7-10H,3-6H2,1-2H3
InChIKeyOHAWEHZIKCRGIJ-UHFFFAOYSA-N
XLogP2.25
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methylpiperidine-1-carbonyl)-5-nitrobenzoate?
The IUPAC name of methyl 3-(4-methylpiperidine-1-carbonyl)-5-nitrobenzoate (CID 777805) is methyl 3-(4-methylpiperidine-1-carbonyl)-5-nitrobenzoate.
What is the SMILES notation for methyl 3-(4-methylpiperidine-1-carbonyl)-5-nitrobenzoate?
The canonical SMILES for methyl 3-(4-methylpiperidine-1-carbonyl)-5-nitrobenzoate is COC(=O)c1cc(C(=O)N2CCC(C)CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(4-methylpiperidine-1-carbonyl)-5-nitrobenzoate?
The InChIKey is OHAWEHZIKCRGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-10-3-5-16(6-4-10)14(18)11-7-12(15(19)22-2)9-13(8-11)17(20)21/h7-10H,3-6H2,1-2H3.
What are the key properties of methyl 3-(4-methylpiperidine-1-carbonyl)-5-nitrobenzoate?
methyl 3-(4-methylpiperidine-1-carbonyl)-5-nitrobenzoate has a molecular weight of 306.32 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylpiperidine-1-carbonyl)-5-nitrobenzoate is sourced from PubChem (CID 777805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).