(3-methylphenyl) 1-pyridin-3-ylcyclobutane-1-carboxylate

C17H17NO2 — CID 166293703

IUPAC(3-methylphenyl) 1-pyridin-3-ylcyclobutane-1-carboxylate
SMILESCc1cccc(OC(=O)C2(c3cccnc3)CCC2)c1
InChIInChI=1S/C17H17NO2/c1-13-5-2-7-15(11-13)20-16(19)17(8-4-9-17)14-6-3-10-18-12-14/h2-3,5-7,10-12H,4,8-9H2,1H3
InChIKeyULFJNQWHFSFDKT-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.42
Rot. Bonds3

About (3-methylphenyl) 1-pyridin-3-ylcyclobutane-1-carboxylate

(3-methylphenyl) 1-pyridin-3-ylcyclobutane-1-carboxylate (PubChem CID 166293703) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is (3-methylphenyl) 1-pyridin-3-ylcyclobutane-1-carboxylate.

Molecular Properties

Compound Name(3-methylphenyl) 1-pyridin-3-ylcyclobutane-1-carboxylate
PubChem CID166293703
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name(3-methylphenyl) 1-pyridin-3-ylcyclobutane-1-carboxylate
SMILESCc1cccc(OC(=O)C2(c3cccnc3)CCC2)c1
InChIInChI=1S/C17H17NO2/c1-13-5-2-7-15(11-13)20-16(19)17(8-4-9-17)14-6-3-10-18-12-14/h2-3,5-7,10-12H,4,8-9H2,1H3
InChIKeyULFJNQWHFSFDKT-UHFFFAOYSA-N
XLogP3.42
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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-pyridin-3-ylcyclobutane-1-carboxylate
CID 166293704
methyl 1-pyridin-3-ylcyclobutane-1-carboxylate
CID 116963934
(3-oxo-1,2-dihydroisoindol-5-yl) 1-pyridin-3-ylcyclopentane-1-carboxylate
CID 166404711
methyl 1-(3-methylphenyl)cyclobutane-1-carboxylate
CID 112724218
propan-2-yl 1-(3-methylphenyl)cyclobutane-1-carboxylate
CID 112724219
methyl 1-(3-methylphenyl)cyclopropane-1-carboxylate
CID 105444214
N-isoquinolin-6-yl-1-pyridin-3-ylcyclobutane-1-carboxamide
CID 167881675
N-[5-[(3-methylbenzoyl)amino]-1-bicyclo[3.2.1]octanyl]pyridine-3-carboxamide
CID 70497716
methyl 3,3-difluoro-1-pyridin-3-ylcyclobutane-1-carboxylate
CID 118062001
quinolin-6-yl 1-(4-fluorophenyl)cyclobutane-1-carboxylate
CID 47081979

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 1-pyridin-3-ylcyclobutane-1-carboxylate?
The IUPAC name of (3-methylphenyl) 1-pyridin-3-ylcyclobutane-1-carboxylate (CID 166293703) is (3-methylphenyl) 1-pyridin-3-ylcyclobutane-1-carboxylate.
What is the SMILES notation for (3-methylphenyl) 1-pyridin-3-ylcyclobutane-1-carboxylate?
The canonical SMILES for (3-methylphenyl) 1-pyridin-3-ylcyclobutane-1-carboxylate is Cc1cccc(OC(=O)C2(c3cccnc3)CCC2)c1.
What is the InChIKey of (3-methylphenyl) 1-pyridin-3-ylcyclobutane-1-carboxylate?
The InChIKey is ULFJNQWHFSFDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-13-5-2-7-15(11-13)20-16(19)17(8-4-9-17)14-6-3-10-18-12-14/h2-3,5-7,10-12H,4,8-9H2,1H3.
What are the key properties of (3-methylphenyl) 1-pyridin-3-ylcyclobutane-1-carboxylate?
(3-methylphenyl) 1-pyridin-3-ylcyclobutane-1-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 1-pyridin-3-ylcyclobutane-1-carboxylate is sourced from PubChem (CID 166293703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).