methyl 2-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]acetate

C14H19N3O4 — CID 59464193

IUPACmethyl 2-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(c2ncc([N+](=O)[O-])cc2C)CC1
InChIInChI=1S/C14H19N3O4/c1-10-7-12(17(19)20)9-15-14(10)16-5-3-11(4-6-16)8-13(18)21-2/h7,9,11H,3-6,8H2,1-2H3
InChIKeyFJRMNQAGUVDQOM-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.08
Rot. Bonds4

About methyl 2-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]acetate

methyl 2-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]acetate (PubChem CID 59464193) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is methyl 2-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]acetate
PubChem CID59464193
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Namemethyl 2-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(c2ncc([N+](=O)[O-])cc2C)CC1
InChIInChI=1S/C14H19N3O4/c1-10-7-12(17(19)20)9-15-14(10)16-5-3-11(4-6-16)8-13(18)21-2/h7,9,11H,3-6,8H2,1-2H3
InChIKeyFJRMNQAGUVDQOM-UHFFFAOYSA-N
XLogP2.08
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]acetate (CID 59464193) is methyl 2-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]acetate is COC(=O)CC1CCN(c2ncc([N+](=O)[O-])cc2C)CC1.
What is the InChIKey of methyl 2-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]acetate?
The InChIKey is FJRMNQAGUVDQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-10-7-12(17(19)20)9-15-14(10)16-5-3-11(4-6-16)8-13(18)21-2/h7,9,11H,3-6,8H2,1-2H3.
What are the key properties of methyl 2-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]acetate?
methyl 2-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]acetate has a molecular weight of 293.32 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]acetate is sourced from PubChem (CID 59464193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).