[1-[(4-bromophenyl)methyl]-3-methylazetidin-3-yl] acetate

C13H16BrNO2 — CID 170736490

IUPAC[1-[(4-bromophenyl)methyl]-3-methylazetidin-3-yl] acetate
SMILESCC(=O)OC1(C)CN(Cc2ccc(Br)cc2)C1
InChIInChI=1S/C13H16BrNO2/c1-10(16)17-13(2)8-15(9-13)7-11-3-5-12(14)6-4-11/h3-6H,7-9H2,1-2H3
InChIKeyOZPVDZBKNKRERX-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.59
Rot. Bonds3

About [1-[(4-bromophenyl)methyl]-3-methylazetidin-3-yl] acetate

[1-[(4-bromophenyl)methyl]-3-methylazetidin-3-yl] acetate (PubChem CID 170736490) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is [1-[(4-bromophenyl)methyl]-3-methylazetidin-3-yl] acetate.

Molecular Properties

Compound Name[1-[(4-bromophenyl)methyl]-3-methylazetidin-3-yl] acetate
PubChem CID170736490
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name[1-[(4-bromophenyl)methyl]-3-methylazetidin-3-yl] acetate
SMILESCC(=O)OC1(C)CN(Cc2ccc(Br)cc2)C1
InChIInChI=1S/C13H16BrNO2/c1-10(16)17-13(2)8-15(9-13)7-11-3-5-12(14)6-4-11/h3-6H,7-9H2,1-2H3
InChIKeyOZPVDZBKNKRERX-UHFFFAOYSA-N
XLogP2.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(4-bromophenyl)methyl]-N-methylcarbamate
CID 59166082
Methyl 2-{[(4-bromophenyl)methyl]amino}acetate
CID 28431396
2-{[(4-Bromophenyl)methyl][(tert-butoxy)carbonyl]amino}acetic acid
CID 57842776
Tert-butyl 2-[(4-bromophenyl)methyl-prop-2-ynylamino]acetate
CID 155569129
Methyl 2-{[(4-bromophenyl)methyl]amino}acetate hydrochloride
CID 165768710
Ethyl 1-(4-bromo-3-fluorobenzyl)azetidine-3-carboxylate
CID 58415312
(4-Bromo-benzyl)-(3-fluoro-propyl)-carbamic acid tert-butyl ester
CID 58721921
Methyl 1-(4-bromo-3-fluorobenzyl)azetidine-3-carboxylate
CID 59651823
1-[(4-Bromo-2-fluorophenyl)methyl]-3-methylazetidin-3-ol
CID 65950745
Tert-butyl 2-(4-bromophenyl)-3-fluoroazetidine-1-carboxylate
CID 89725776
Tert-butyl 2-[[1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]acetate
CID 117609510
Tert-butyl 2-[(4-bromo-3-methylphenyl)methyl-(2,2,2-trifluoroethyl)amino]acetate
CID 117999117

Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromophenyl)methyl]-3-methylazetidin-3-yl] acetate?
The IUPAC name of [1-[(4-bromophenyl)methyl]-3-methylazetidin-3-yl] acetate (CID 170736490) is [1-[(4-bromophenyl)methyl]-3-methylazetidin-3-yl] acetate.
What is the SMILES notation for [1-[(4-bromophenyl)methyl]-3-methylazetidin-3-yl] acetate?
The canonical SMILES for [1-[(4-bromophenyl)methyl]-3-methylazetidin-3-yl] acetate is CC(=O)OC1(C)CN(Cc2ccc(Br)cc2)C1.
What is the InChIKey of [1-[(4-bromophenyl)methyl]-3-methylazetidin-3-yl] acetate?
The InChIKey is OZPVDZBKNKRERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-10(16)17-13(2)8-15(9-13)7-11-3-5-12(14)6-4-11/h3-6H,7-9H2,1-2H3.
What are the key properties of [1-[(4-bromophenyl)methyl]-3-methylazetidin-3-yl] acetate?
[1-[(4-bromophenyl)methyl]-3-methylazetidin-3-yl] acetate has a molecular weight of 298.18 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-bromophenyl)methyl]-3-methylazetidin-3-yl] acetate is sourced from PubChem (CID 170736490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).