1,3-benzodioxol-5-yl 1-pyridin-3-ylcyclobutane-1-carboxylate

C17H15NO4 — CID 166293704

IUPAC1,3-benzodioxol-5-yl 1-pyridin-3-ylcyclobutane-1-carboxylate
SMILESO=C(Oc1ccc2c(c1)OCO2)C1(c2cccnc2)CCC1
InChIInChI=1S/C17H15NO4/c19-16(17(6-2-7-17)12-3-1-8-18-10-12)22-13-4-5-14-15(9-13)21-11-20-14/h1,3-5,8-10H,2,6-7,11H2
InChIKeyHDYQMLBBCBXROE-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.84
Rot. Bonds3

About 1,3-benzodioxol-5-yl 1-pyridin-3-ylcyclobutane-1-carboxylate

1,3-benzodioxol-5-yl 1-pyridin-3-ylcyclobutane-1-carboxylate (PubChem CID 166293704) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 1-pyridin-3-ylcyclobutane-1-carboxylate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 1-pyridin-3-ylcyclobutane-1-carboxylate
PubChem CID166293704
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name1,3-benzodioxol-5-yl 1-pyridin-3-ylcyclobutane-1-carboxylate
SMILESO=C(Oc1ccc2c(c1)OCO2)C1(c2cccnc2)CCC1
InChIInChI=1S/C17H15NO4/c19-16(17(6-2-7-17)12-3-1-8-18-10-12)22-13-4-5-14-15(9-13)21-11-20-14/h1,3-5,8-10H,2,6-7,11H2
InChIKeyHDYQMLBBCBXROE-UHFFFAOYSA-N
XLogP2.84
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-methylphenyl) 1-pyridin-3-ylcyclobutane-1-carboxylate
CID 166293703
(4-methoxyphenyl) 1-pyridin-3-ylcyclobutane-1-carboxylate
CID 166293705
(3-cyclopropyloxyphenyl) 1-pyridin-3-ylcyclopentane-1-carboxylate
CID 166242800
1,3-benzodioxol-5-yl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 4827352
methyl 1-pyridin-3-ylcyclobutane-1-carboxylate
CID 116963934
1,3-benzodioxol-5-yl adamantane-1-carboxylate
CID 4068914
1-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)cyclopropane-1-carboxamide
CID 113198842
1-(1,3-benzodioxol-5-yl)-3-(1-pyridin-3-ylcyclopentyl)thiourea
CID 100767333
quinolin-6-yl 1-(4-fluorophenyl)cyclobutane-1-carboxylate
CID 47081979
3-(1,3-benzodioxol-5-yl)-3-pyridin-3-ylisoindol-1-amine
CID 68686087
1,3-benzodioxol-5-yl 2-aminoacetate
CID 82112116
N-(1,3-benzodioxol-5-yl)-2-pyridin-3-yloxyacetamide
CID 110863204

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 1-pyridin-3-ylcyclobutane-1-carboxylate?
The IUPAC name of 1,3-benzodioxol-5-yl 1-pyridin-3-ylcyclobutane-1-carboxylate (CID 166293704) is 1,3-benzodioxol-5-yl 1-pyridin-3-ylcyclobutane-1-carboxylate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 1-pyridin-3-ylcyclobutane-1-carboxylate?
The canonical SMILES for 1,3-benzodioxol-5-yl 1-pyridin-3-ylcyclobutane-1-carboxylate is O=C(Oc1ccc2c(c1)OCO2)C1(c2cccnc2)CCC1.
What is the InChIKey of 1,3-benzodioxol-5-yl 1-pyridin-3-ylcyclobutane-1-carboxylate?
The InChIKey is HDYQMLBBCBXROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c19-16(17(6-2-7-17)12-3-1-8-18-10-12)22-13-4-5-14-15(9-13)21-11-20-14/h1,3-5,8-10H,2,6-7,11H2.
What are the key properties of 1,3-benzodioxol-5-yl 1-pyridin-3-ylcyclobutane-1-carboxylate?
1,3-benzodioxol-5-yl 1-pyridin-3-ylcyclobutane-1-carboxylate has a molecular weight of 297.31 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 1-pyridin-3-ylcyclobutane-1-carboxylate is sourced from PubChem (CID 166293704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).