methyl 4-(azetidin-3-yloxymethyl)benzoate

C12H15NO3 — CID 53410622

IUPACmethyl 4-(azetidin-3-yloxymethyl)benzoate
SMILESCOC(=O)c1ccc(COC2CNC2)cc1
InChIInChI=1S/C12H15NO3/c1-15-12(14)10-4-2-9(3-5-10)8-16-11-6-13-7-11/h2-5,11,13H,6-8H2,1H3
InChIKeyCFIPGESXPWENGJ-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.96
Rot. Bonds4

About methyl 4-(azetidin-3-yloxymethyl)benzoate

methyl 4-(azetidin-3-yloxymethyl)benzoate (PubChem CID 53410622) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl 4-(azetidin-3-yloxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(azetidin-3-yloxymethyl)benzoate
PubChem CID53410622
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl 4-(azetidin-3-yloxymethyl)benzoate
SMILESCOC(=O)c1ccc(COC2CNC2)cc1
InChIInChI=1S/C12H15NO3/c1-15-12(14)10-4-2-9(3-5-10)8-16-11-6-13-7-11/h2-5,11,13H,6-8H2,1H3
InChIKeyCFIPGESXPWENGJ-UHFFFAOYSA-N
XLogP0.96
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(azetidin-3-yloxymethyl)benzoate
CID 53410594
methyl 4-[[(3R)-pyrrolidin-3-yl]methoxymethyl]benzoate
CID 86321712
methyl 4-[[(5S,7R,8R,9S)-8,9-dihydroxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxymethyl]benzoate
CID 11325216
methyl 4-(piperidin-3-ylmethyl)benzoate
CID 45074031
methyl 4-(azetidine-3-carbonyl)benzoate;hydrochloride
CID 86263323
methyl 4-(2-pyrrolidin-3-ylethoxymethyl)benzoate
CID 106940966
methyl 4-(carbonochloridoyloxymethyl)benzoate
CID 54328192
methyl 4-[(chloroamino)oxymethyl]benzoate
CID 88567653
methyl 4-[[(3S)-4-methyl-2-oxopyrrolidin-3-yl]methyl]benzoate
CID 141315960
methyl 4-[[(4-methoxypyrrolidine-2-carbonyl)amino]methyl]benzoate
CID 61274724
methyl 4-[[[(3R)-piperidine-3-carbonyl]amino]methyl]benzoate
CID 81139605
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050

Frequently Asked Questions

What is the IUPAC name of methyl 4-(azetidin-3-yloxymethyl)benzoate?
The IUPAC name of methyl 4-(azetidin-3-yloxymethyl)benzoate (CID 53410622) is methyl 4-(azetidin-3-yloxymethyl)benzoate.
What is the SMILES notation for methyl 4-(azetidin-3-yloxymethyl)benzoate?
The canonical SMILES for methyl 4-(azetidin-3-yloxymethyl)benzoate is COC(=O)c1ccc(COC2CNC2)cc1.
What is the InChIKey of methyl 4-(azetidin-3-yloxymethyl)benzoate?
The InChIKey is CFIPGESXPWENGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-15-12(14)10-4-2-9(3-5-10)8-16-11-6-13-7-11/h2-5,11,13H,6-8H2,1H3.
What are the key properties of methyl 4-(azetidin-3-yloxymethyl)benzoate?
methyl 4-(azetidin-3-yloxymethyl)benzoate has a molecular weight of 221.26 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(azetidin-3-yloxymethyl)benzoate is sourced from PubChem (CID 53410622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).