(3-bromophenyl)methyl 2-(azetidin-3-yl)acetate

C12H14BrNO2 — CID 82824071

IUPAC(3-bromophenyl)methyl 2-(azetidin-3-yl)acetate
SMILESO=C(CC1CNC1)OCc1cccc(Br)c1
InChIInChI=1S/C12H14BrNO2/c13-11-3-1-2-9(4-11)8-16-12(15)5-10-6-14-7-10/h1-4,10,14H,5-8H2
InChIKeyLVLYCERLAICYDV-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.10
Rot. Bonds4

About (3-bromophenyl)methyl 2-(azetidin-3-yl)acetate

(3-bromophenyl)methyl 2-(azetidin-3-yl)acetate (PubChem CID 82824071) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is (3-bromophenyl)methyl 2-(azetidin-3-yl)acetate.

Molecular Properties

Compound Name(3-bromophenyl)methyl 2-(azetidin-3-yl)acetate
PubChem CID82824071
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name(3-bromophenyl)methyl 2-(azetidin-3-yl)acetate
SMILESO=C(CC1CNC1)OCc1cccc(Br)c1
InChIInChI=1S/C12H14BrNO2/c13-11-3-1-2-9(4-11)8-16-12(15)5-10-6-14-7-10/h1-4,10,14H,5-8H2
InChIKeyLVLYCERLAICYDV-UHFFFAOYSA-N
XLogP2.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

bis[(3-bromophenyl)methyl] pentanedioate
CID 91708477
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3-[(3-bromophenyl)methyl]azetidine;hydrochloride
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CID 82824054
(3-fluorophenyl)methyl 2-cyclopentylacetate
CID 78760193
(3S)-3-[(3-bromophenyl)methoxymethyl]pyrrolidine
CID 86321723
(3-bromophenyl)methyl prop-2-ynoate
CID 175311975
N-[(3-bromophenyl)methyl]-1-cyclohexylmethanamine
CID 43215546
(3-bromophenyl)methyl 2-piperazin-1-ylpropanoate
CID 82824066
benzyl 4-(3-bromophenyl)-3-oxobutanoate
CID 11566421
(3-bromophenyl)methyl 3-(2-aminophenyl)propanoate
CID 107273924

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)methyl 2-(azetidin-3-yl)acetate?
The IUPAC name of (3-bromophenyl)methyl 2-(azetidin-3-yl)acetate (CID 82824071) is (3-bromophenyl)methyl 2-(azetidin-3-yl)acetate.
What is the SMILES notation for (3-bromophenyl)methyl 2-(azetidin-3-yl)acetate?
The canonical SMILES for (3-bromophenyl)methyl 2-(azetidin-3-yl)acetate is O=C(CC1CNC1)OCc1cccc(Br)c1.
What is the InChIKey of (3-bromophenyl)methyl 2-(azetidin-3-yl)acetate?
The InChIKey is LVLYCERLAICYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c13-11-3-1-2-9(4-11)8-16-12(15)5-10-6-14-7-10/h1-4,10,14H,5-8H2.
What are the key properties of (3-bromophenyl)methyl 2-(azetidin-3-yl)acetate?
(3-bromophenyl)methyl 2-(azetidin-3-yl)acetate has a molecular weight of 284.15 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)methyl 2-(azetidin-3-yl)acetate is sourced from PubChem (CID 82824071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).