(2-benzylazetidin-3-yl)methyl acetate

C13H17NO2 — CID 70493150

IUPAC(2-benzylazetidin-3-yl)methyl acetate
SMILESCC(=O)OCC1CNC1Cc1ccccc1
InChIInChI=1S/C13H17NO2/c1-10(15)16-9-12-8-14-13(12)7-11-5-3-2-4-6-11/h2-6,12-14H,7-9H2,1H3
InChIKeyQQAHXVADZPPFMQ-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.38
Rot. Bonds4

About (2-benzylazetidin-3-yl)methyl acetate

(2-benzylazetidin-3-yl)methyl acetate (PubChem CID 70493150) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (2-benzylazetidin-3-yl)methyl acetate.

Molecular Properties

Compound Name(2-benzylazetidin-3-yl)methyl acetate
PubChem CID70493150
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(2-benzylazetidin-3-yl)methyl acetate
SMILESCC(=O)OCC1CNC1Cc1ccccc1
InChIInChI=1S/C13H17NO2/c1-10(15)16-9-12-8-14-13(12)7-11-5-3-2-4-6-11/h2-6,12-14H,7-9H2,1H3
InChIKeyQQAHXVADZPPFMQ-UHFFFAOYSA-N
XLogP1.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,6R)-6-(phenylmethoxycarbonylamino)cyclohex-3-en-1-yl]methyl acetate
CID 14320491
benzyl acetate
CID 8785
(4,7-dibenzyl-6-hydroxy-2-oxo-1,3-diazepan-5-yl) acetate
CID 22089000
fluorobenzene;[2-(hydroxymethyl)cyclopropyl]methyl acetate
CID 145013221
(2S,3R)-2-benzyl-3-fluoroazetidine
CID 118903406
[(1S,2R,3S,4R,5S)-2,3,4-triacetyloxy-5-phenylmethoxycyclohexyl]methyl acetate
CID 71499927
[(5R)-2-hydroxy-3,4-dioxo-5-phenylmethoxycyclohexyl]methyl acetate
CID 91930485
[(1S,2S,3R,5S)-2-phenylmethoxy-6-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate
CID 11129110
[(2R,3S)-4-hydroxy-2-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl] acetate
CID 176952765
2-[5-benzyl-4-(2-phenylethyl)pyrrolidin-3-yl]ethanol
CID 174336287
[(3S,4S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 153310904
[2,6-dibenzyl-8-(methoxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methyl acetate
CID 166025829

Frequently Asked Questions

What is the IUPAC name of (2-benzylazetidin-3-yl)methyl acetate?
The IUPAC name of (2-benzylazetidin-3-yl)methyl acetate (CID 70493150) is (2-benzylazetidin-3-yl)methyl acetate.
What is the SMILES notation for (2-benzylazetidin-3-yl)methyl acetate?
The canonical SMILES for (2-benzylazetidin-3-yl)methyl acetate is CC(=O)OCC1CNC1Cc1ccccc1.
What is the InChIKey of (2-benzylazetidin-3-yl)methyl acetate?
The InChIKey is QQAHXVADZPPFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10(15)16-9-12-8-14-13(12)7-11-5-3-2-4-6-11/h2-6,12-14H,7-9H2,1H3.
What are the key properties of (2-benzylazetidin-3-yl)methyl acetate?
(2-benzylazetidin-3-yl)methyl acetate has a molecular weight of 219.28 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzylazetidin-3-yl)methyl acetate is sourced from PubChem (CID 70493150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).