tert-butyl 1-[[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]azetidine-3-carboxylate

C16H22BrN3O3 — CID 86659946

IUPACtert-butyl 1-[[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]azetidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CN(Cc2ccc(/C(N)=N\O)cc2Br)C1
InChIInChI=1S/C16H22BrN3O3/c1-16(2,3)23-15(21)12-8-20(9-12)7-11-5-4-10(6-13(11)17)14(18)19-22/h4-6,12,22H,7-9H2,1-3H3,(H2,18,19)
InChIKeyIHVOIQMUMUHLDA-UHFFFAOYSA-N
MW384.27 g/mol
LogP2.32
Rot. Bonds4

About tert-butyl 1-[[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]azetidine-3-carboxylate

tert-butyl 1-[[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]azetidine-3-carboxylate (PubChem CID 86659946) has the molecular formula C16H22BrN3O3 and a molecular weight of 384.27 g/mol. Its IUPAC name is tert-butyl 1-[[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]azetidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]azetidine-3-carboxylate
PubChem CID86659946
Molecular FormulaC16H22BrN3O3
Molecular Weight384.27 g/mol
Exact Mass383.08
IUPAC Nametert-butyl 1-[[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]azetidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CN(Cc2ccc(/C(N)=N\O)cc2Br)C1
InChIInChI=1S/C16H22BrN3O3/c1-16(2,3)23-15(21)12-8-20(9-12)7-11-5-4-10(6-13(11)17)14(18)19-22/h4-6,12,22H,7-9H2,1-3H3,(H2,18,19)
InChIKeyIHVOIQMUMUHLDA-UHFFFAOYSA-N
XLogP2.32
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]azetidine-3-carboxylate
CID 58504340
tert-butyl 1-[(5-bromo-2-chlorophenyl)methyl]azetidine-3-carboxylate
CID 58374422
tert-butyl N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
CID 107790395
4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 106669732
3-bromo-4-[(3,5-dimethylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride
CID 68982058
3-bromo-4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]benzohydrazide
CID 102774742
N'-hydroxy-3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzenecarboximidamide
CID 114482975
N'-hydroxy-3-methyl-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 114537185
tert-butyl 3-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]propanoate
CID 140529784
tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-2-methylphenyl]propanoate
CID 86623613
tert-butyl N-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 177190571
tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-2-methylpropanoate
CID 174501519

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]azetidine-3-carboxylate?
The IUPAC name of tert-butyl 1-[[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]azetidine-3-carboxylate (CID 86659946) is tert-butyl 1-[[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]azetidine-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]azetidine-3-carboxylate?
The canonical SMILES for tert-butyl 1-[[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]azetidine-3-carboxylate is CC(C)(C)OC(=O)C1CN(Cc2ccc(/C(N)=N\O)cc2Br)C1.
What is the InChIKey of tert-butyl 1-[[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]azetidine-3-carboxylate?
The InChIKey is IHVOIQMUMUHLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O3/c1-16(2,3)23-15(21)12-8-20(9-12)7-11-5-4-10(6-13(11)17)14(18)19-22/h4-6,12,22H,7-9H2,1-3H3,(H2,18,19).
What are the key properties of tert-butyl 1-[[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]azetidine-3-carboxylate?
tert-butyl 1-[[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]azetidine-3-carboxylate has a molecular weight of 384.27 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]azetidine-3-carboxylate is sourced from PubChem (CID 86659946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).