methyl 5-(3-methoxycarbonyl-2-oxocycloheptyl)pyridine-3-carboxylate

C16H19NO5 — CID 68926532

IUPACmethyl 5-(3-methoxycarbonyl-2-oxocycloheptyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(C2CCCCC(C(=O)OC)C2=O)c1
InChIInChI=1S/C16H19NO5/c1-21-15(19)11-7-10(8-17-9-11)12-5-3-4-6-13(14(12)18)16(20)22-2/h7-9,12-13H,3-6H2,1-2H3
InChIKeyXHRZUMYTFRCORQ-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.88
Rot. Bonds3

About methyl 5-(3-methoxycarbonyl-2-oxocycloheptyl)pyridine-3-carboxylate

methyl 5-(3-methoxycarbonyl-2-oxocycloheptyl)pyridine-3-carboxylate (PubChem CID 68926532) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is methyl 5-(3-methoxycarbonyl-2-oxocycloheptyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-methoxycarbonyl-2-oxocycloheptyl)pyridine-3-carboxylate
PubChem CID68926532
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Namemethyl 5-(3-methoxycarbonyl-2-oxocycloheptyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(C2CCCCC(C(=O)OC)C2=O)c1
InChIInChI=1S/C16H19NO5/c1-21-15(19)11-7-10(8-17-9-11)12-5-3-4-6-13(14(12)18)16(20)22-2/h7-9,12-13H,3-6H2,1-2H3
InChIKeyXHRZUMYTFRCORQ-UHFFFAOYSA-N
XLogP1.88
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-methoxycarbonyl-2-oxocycloheptyl)pyridine-3-carboxylate?
The IUPAC name of methyl 5-(3-methoxycarbonyl-2-oxocycloheptyl)pyridine-3-carboxylate (CID 68926532) is methyl 5-(3-methoxycarbonyl-2-oxocycloheptyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-(3-methoxycarbonyl-2-oxocycloheptyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-(3-methoxycarbonyl-2-oxocycloheptyl)pyridine-3-carboxylate is COC(=O)c1cncc(C2CCCCC(C(=O)OC)C2=O)c1.
What is the InChIKey of methyl 5-(3-methoxycarbonyl-2-oxocycloheptyl)pyridine-3-carboxylate?
The InChIKey is XHRZUMYTFRCORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-21-15(19)11-7-10(8-17-9-11)12-5-3-4-6-13(14(12)18)16(20)22-2/h7-9,12-13H,3-6H2,1-2H3.
What are the key properties of methyl 5-(3-methoxycarbonyl-2-oxocycloheptyl)pyridine-3-carboxylate?
methyl 5-(3-methoxycarbonyl-2-oxocycloheptyl)pyridine-3-carboxylate has a molecular weight of 305.33 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-methoxycarbonyl-2-oxocycloheptyl)pyridine-3-carboxylate is sourced from PubChem (CID 68926532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).