benzyl 2-[(4-bromophenyl)methyl]-3-hydroxyazetidine-1-carboxylate

C18H18BrNO3 — CID 118903379

IUPACbenzyl 2-[(4-bromophenyl)methyl]-3-hydroxyazetidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(O)C1Cc1ccc(Br)cc1
InChIInChI=1S/C18H18BrNO3/c19-15-8-6-13(7-9-15)10-16-17(21)11-20(16)18(22)23-12-14-4-2-1-3-5-14/h1-9,16-17,21H,10-12H2
InChIKeyRJAHDFQVZIRHER-UHFFFAOYSA-N
MW376.25 g/mol
LogP3.37
Rot. Bonds4

About benzyl 2-[(4-bromophenyl)methyl]-3-hydroxyazetidine-1-carboxylate

benzyl 2-[(4-bromophenyl)methyl]-3-hydroxyazetidine-1-carboxylate (PubChem CID 118903379) has the molecular formula C18H18BrNO3 and a molecular weight of 376.25 g/mol. Its IUPAC name is benzyl 2-[(4-bromophenyl)methyl]-3-hydroxyazetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(4-bromophenyl)methyl]-3-hydroxyazetidine-1-carboxylate
PubChem CID118903379
Molecular FormulaC18H18BrNO3
Molecular Weight376.25 g/mol
Exact Mass375.05
IUPAC Namebenzyl 2-[(4-bromophenyl)methyl]-3-hydroxyazetidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(O)C1Cc1ccc(Br)cc1
InChIInChI=1S/C18H18BrNO3/c19-15-8-6-13(7-9-15)10-16-17(21)11-20(16)18(22)23-12-14-4-2-1-3-5-14/h1-9,16-17,21H,10-12H2
InChIKeyRJAHDFQVZIRHER-UHFFFAOYSA-N
XLogP3.37
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2S,3R,4R)-3,4-dihydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 11610121
benzyl (2S,3S)-3-fluoro-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylate
CID 140788019
(2S,3S,4R)-4-hydroxy-3-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 71294713
benzyl (1R,4S,5R,6R)-5-bromo-6-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 53305965
(2S,3S,4S)-4-hydroxy-3-phenoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 71294444
benzyl (2R,3R,4R,5S,6R)-5,6-dihydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)azepane-1-carboxylate
CID 11721325
benzyl (2S,5R)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 58908385
benzyl 4-[(4-bromophenyl)methyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate
CID 102378636
benzyl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 166058020
benzyl (2R)-2-benzyl-3-oxoazetidine-1-carboxylate
CID 101153820
benzyl (2S,3R)-2-[(1R)-1,2-dihydroxyethyl]-3-hydroxyazetidine-1-carboxylate
CID 132603778
benzyl (2S,3R,4R,5R)-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
CID 53355865

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(4-bromophenyl)methyl]-3-hydroxyazetidine-1-carboxylate?
The IUPAC name of benzyl 2-[(4-bromophenyl)methyl]-3-hydroxyazetidine-1-carboxylate (CID 118903379) is benzyl 2-[(4-bromophenyl)methyl]-3-hydroxyazetidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[(4-bromophenyl)methyl]-3-hydroxyazetidine-1-carboxylate?
The canonical SMILES for benzyl 2-[(4-bromophenyl)methyl]-3-hydroxyazetidine-1-carboxylate is O=C(OCc1ccccc1)N1CC(O)C1Cc1ccc(Br)cc1.
What is the InChIKey of benzyl 2-[(4-bromophenyl)methyl]-3-hydroxyazetidine-1-carboxylate?
The InChIKey is RJAHDFQVZIRHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO3/c19-15-8-6-13(7-9-15)10-16-17(21)11-20(16)18(22)23-12-14-4-2-1-3-5-14/h1-9,16-17,21H,10-12H2.
What are the key properties of benzyl 2-[(4-bromophenyl)methyl]-3-hydroxyazetidine-1-carboxylate?
benzyl 2-[(4-bromophenyl)methyl]-3-hydroxyazetidine-1-carboxylate has a molecular weight of 376.25 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(4-bromophenyl)methyl]-3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 118903379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).