[2-(azetidin-1-yl)-2-oxoethyl] 4-methylbenzoate;butane

C17H25NO3 — CID 145271247

IUPAC[2-(azetidin-1-yl)-2-oxoethyl] 4-methylbenzoate;butane
SMILESCCCC.Cc1ccc(C(=O)OCC(=O)N2CCC2)cc1
InChIInChI=1S/C13H15NO3.C4H10/c1-10-3-5-11(6-4-10)13(16)17-9-12(15)14-7-2-8-14;1-3-4-2/h3-6H,2,7-9H2,1H3;3-4H2,1-2H3
InChIKeyNYYQHQILDFPPMZ-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.19
Rot. Bonds4

About [2-(azetidin-1-yl)-2-oxoethyl] 4-methylbenzoate;butane

[2-(azetidin-1-yl)-2-oxoethyl] 4-methylbenzoate;butane (PubChem CID 145271247) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is [2-(azetidin-1-yl)-2-oxoethyl] 4-methylbenzoate;butane.

Molecular Properties

Compound Name[2-(azetidin-1-yl)-2-oxoethyl] 4-methylbenzoate;butane
PubChem CID145271247
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name[2-(azetidin-1-yl)-2-oxoethyl] 4-methylbenzoate;butane
SMILESCCCC.Cc1ccc(C(=O)OCC(=O)N2CCC2)cc1
InChIInChI=1S/C13H15NO3.C4H10/c1-10-3-5-11(6-4-10)13(16)17-9-12(15)14-7-2-8-14;1-3-4-2/h3-6H,2,7-9H2,1H3;3-4H2,1-2H3
InChIKeyNYYQHQILDFPPMZ-UHFFFAOYSA-N
XLogP3.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-oxo-2-pyrrolidin-1-ylethyl) 4-methylbenzoate;propane
CID 145271189
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 2355163
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-(4-methylphenyl)benzoate
CID 23739221
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 2553612
(2-oxo-2-pyrrolidin-1-ylethyl) 4-fluorobenzoate
CID 2371316
[2-(azepan-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 23935201
ethyl 4-[2-(4-hydroxybenzoyl)oxyacetyl]piperazine-1-carboxylate
CID 7777030
[2-(azepan-1-yl)-2-oxoethyl] benzoate
CID 2357110
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(methylsulfanylmethyl)benzoate
CID 84603123
ethyl 4-[2-[4-(hydroxymethyl)benzoyl]oxyacetyl]piperazine-1-carboxylate
CID 7871826
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-methylbenzoate
CID 2506553
[2-(azepan-1-yl)-2-oxoethyl] 4-nitrobenzoate
CID 2428827

Frequently Asked Questions

What is the IUPAC name of [2-(azetidin-1-yl)-2-oxoethyl] 4-methylbenzoate;butane?
The IUPAC name of [2-(azetidin-1-yl)-2-oxoethyl] 4-methylbenzoate;butane (CID 145271247) is [2-(azetidin-1-yl)-2-oxoethyl] 4-methylbenzoate;butane.
What is the SMILES notation for [2-(azetidin-1-yl)-2-oxoethyl] 4-methylbenzoate;butane?
The canonical SMILES for [2-(azetidin-1-yl)-2-oxoethyl] 4-methylbenzoate;butane is CCCC.Cc1ccc(C(=O)OCC(=O)N2CCC2)cc1.
What is the InChIKey of [2-(azetidin-1-yl)-2-oxoethyl] 4-methylbenzoate;butane?
The InChIKey is NYYQHQILDFPPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3.C4H10/c1-10-3-5-11(6-4-10)13(16)17-9-12(15)14-7-2-8-14;1-3-4-2/h3-6H,2,7-9H2,1H3;3-4H2,1-2H3.
What are the key properties of [2-(azetidin-1-yl)-2-oxoethyl] 4-methylbenzoate;butane?
[2-(azetidin-1-yl)-2-oxoethyl] 4-methylbenzoate;butane has a molecular weight of 291.39 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azetidin-1-yl)-2-oxoethyl] 4-methylbenzoate;butane is sourced from PubChem (CID 145271247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).