tert-butyl 4-(azetidin-3-ylmethyl)benzoate

C15H21NO2 — CID 167726888

IUPACtert-butyl 4-(azetidin-3-ylmethyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CC2CNC2)cc1
InChIInChI=1S/C15H21NO2/c1-15(2,3)18-14(17)13-6-4-11(5-7-13)8-12-9-16-10-12/h4-7,12,16H,8-10H2,1-3H3
InChIKeySIUMICUFFFVGML-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.40
Rot. Bonds3

About tert-butyl 4-(azetidin-3-ylmethyl)benzoate

tert-butyl 4-(azetidin-3-ylmethyl)benzoate (PubChem CID 167726888) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is tert-butyl 4-(azetidin-3-ylmethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(azetidin-3-ylmethyl)benzoate
PubChem CID167726888
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Nametert-butyl 4-(azetidin-3-ylmethyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CC2CNC2)cc1
InChIInChI=1S/C15H21NO2/c1-15(2,3)18-14(17)13-6-4-11(5-7-13)8-12-9-16-10-12/h4-7,12,16H,8-10H2,1-3H3
InChIKeySIUMICUFFFVGML-UHFFFAOYSA-N
XLogP2.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
tert-butyl N-[[4-(pyrrolidin-3-ylmethyl)phenyl]methyl]carbamate
CID 138463428
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 3-[4-(pyrrolidin-3-ylmethyl)phenyl]propanoate
CID 159970777
methyl 4-(piperidin-3-ylmethyl)benzoate
CID 45074031
tert-butyl 3-[(4-ethoxycarbonylphenyl)methyl]azetidine-1-carboxylate
CID 90376661
tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 101184146
tert-butyl N-[(3S,5S)-5-benzylpiperidin-3-yl]carbamate
CID 46829957
tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]benzoate
CID 12018888
tert-butyl 4-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]benzoate
CID 122641086
tert-butyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoate
CID 129218173

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(azetidin-3-ylmethyl)benzoate?
The IUPAC name of tert-butyl 4-(azetidin-3-ylmethyl)benzoate (CID 167726888) is tert-butyl 4-(azetidin-3-ylmethyl)benzoate.
What is the SMILES notation for tert-butyl 4-(azetidin-3-ylmethyl)benzoate?
The canonical SMILES for tert-butyl 4-(azetidin-3-ylmethyl)benzoate is CC(C)(C)OC(=O)c1ccc(CC2CNC2)cc1.
What is the InChIKey of tert-butyl 4-(azetidin-3-ylmethyl)benzoate?
The InChIKey is SIUMICUFFFVGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-15(2,3)18-14(17)13-6-4-11(5-7-13)8-12-9-16-10-12/h4-7,12,16H,8-10H2,1-3H3.
What are the key properties of tert-butyl 4-(azetidin-3-ylmethyl)benzoate?
tert-butyl 4-(azetidin-3-ylmethyl)benzoate has a molecular weight of 247.34 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(azetidin-3-ylmethyl)benzoate is sourced from PubChem (CID 167726888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).