methyl 1-(pyridine-4-carbonyl)cyclobutane-1-carboxylate

C12H13NO3 — CID 116922086

IUPACmethyl 1-(pyridine-4-carbonyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(C(=O)c2ccncc2)CCC1
InChIInChI=1S/C12H13NO3/c1-16-11(15)12(5-2-6-12)10(14)9-3-7-13-8-4-9/h3-4,7-8H,2,5-6H2,1H3
InChIKeyNRVZJWBWHUGSMC-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.61
Rot. Bonds3

About methyl 1-(pyridine-4-carbonyl)cyclobutane-1-carboxylate

methyl 1-(pyridine-4-carbonyl)cyclobutane-1-carboxylate (PubChem CID 116922086) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 1-(pyridine-4-carbonyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(pyridine-4-carbonyl)cyclobutane-1-carboxylate
PubChem CID116922086
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl 1-(pyridine-4-carbonyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(C(=O)c2ccncc2)CCC1
InChIInChI=1S/C12H13NO3/c1-16-11(15)12(5-2-6-12)10(14)9-3-7-13-8-4-9/h3-4,7-8H,2,5-6H2,1H3
InChIKeyNRVZJWBWHUGSMC-UHFFFAOYSA-N
XLogP1.61
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(pyridine-4-carbonyl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-(pyridine-4-carbonyl)cyclobutane-1-carboxylate (CID 116922086) is methyl 1-(pyridine-4-carbonyl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-(pyridine-4-carbonyl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-(pyridine-4-carbonyl)cyclobutane-1-carboxylate is COC(=O)C1(C(=O)c2ccncc2)CCC1.
What is the InChIKey of methyl 1-(pyridine-4-carbonyl)cyclobutane-1-carboxylate?
The InChIKey is NRVZJWBWHUGSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-16-11(15)12(5-2-6-12)10(14)9-3-7-13-8-4-9/h3-4,7-8H,2,5-6H2,1H3.
What are the key properties of methyl 1-(pyridine-4-carbonyl)cyclobutane-1-carboxylate?
methyl 1-(pyridine-4-carbonyl)cyclobutane-1-carboxylate has a molecular weight of 219.24 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(pyridine-4-carbonyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 116922086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).