(4-methoxyphenyl) 1-pyridin-3-ylcyclobutane-1-carboxylate

C17H17NO3 — CID 166293705

IUPAC(4-methoxyphenyl) 1-pyridin-3-ylcyclobutane-1-carboxylate
SMILESCOc1ccc(OC(=O)C2(c3cccnc3)CCC2)cc1
InChIInChI=1S/C17H17NO3/c1-20-14-5-7-15(8-6-14)21-16(19)17(9-3-10-17)13-4-2-11-18-12-13/h2,4-8,11-12H,3,9-10H2,1H3
InChIKeyPUVJWIBOMGCCIP-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.12
Rot. Bonds4

About (4-methoxyphenyl) 1-pyridin-3-ylcyclobutane-1-carboxylate

(4-methoxyphenyl) 1-pyridin-3-ylcyclobutane-1-carboxylate (PubChem CID 166293705) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (4-methoxyphenyl) 1-pyridin-3-ylcyclobutane-1-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) 1-pyridin-3-ylcyclobutane-1-carboxylate
PubChem CID166293705
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(4-methoxyphenyl) 1-pyridin-3-ylcyclobutane-1-carboxylate
SMILESCOc1ccc(OC(=O)C2(c3cccnc3)CCC2)cc1
InChIInChI=1S/C17H17NO3/c1-20-14-5-7-15(8-6-14)21-16(19)17(9-3-10-17)13-4-2-11-18-12-13/h2,4-8,11-12H,3,9-10H2,1H3
InChIKeyPUVJWIBOMGCCIP-UHFFFAOYSA-N
XLogP3.12
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 1-pyridin-3-ylcyclobutane-1-carboxylate?
The IUPAC name of (4-methoxyphenyl) 1-pyridin-3-ylcyclobutane-1-carboxylate (CID 166293705) is (4-methoxyphenyl) 1-pyridin-3-ylcyclobutane-1-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) 1-pyridin-3-ylcyclobutane-1-carboxylate?
The canonical SMILES for (4-methoxyphenyl) 1-pyridin-3-ylcyclobutane-1-carboxylate is COc1ccc(OC(=O)C2(c3cccnc3)CCC2)cc1.
What is the InChIKey of (4-methoxyphenyl) 1-pyridin-3-ylcyclobutane-1-carboxylate?
The InChIKey is PUVJWIBOMGCCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-20-14-5-7-15(8-6-14)21-16(19)17(9-3-10-17)13-4-2-11-18-12-13/h2,4-8,11-12H,3,9-10H2,1H3.
What are the key properties of (4-methoxyphenyl) 1-pyridin-3-ylcyclobutane-1-carboxylate?
(4-methoxyphenyl) 1-pyridin-3-ylcyclobutane-1-carboxylate has a molecular weight of 283.33 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 1-pyridin-3-ylcyclobutane-1-carboxylate is sourced from PubChem (CID 166293705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).