tert-butyl N-(2-bromoethyl)carbamate;methyl 1-(2-aminoethyl)triazole-4-carboxylate;hydrochloride

C13H25BrClN5O4 — CID 159208170

IUPACtert-butyl N-(2-bromoethyl)carbamate;methyl 1-(2-aminoethyl)triazole-4-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)NCCBr.COC(=O)c1cn(CCN)nn1.Cl
InChIInChI=1S/C7H14BrNO2.C6H10N4O2.ClH/c1-7(2,3)11-6(10)9-5-4-8;1-12-6(11)5-4-10(3-2-7)9-8-5;/h4-5H2,1-3H3,(H,9,10);4H,2-3,7H2,1H3;1H
InChIKeyKQDMFGITCXDCKJ-UHFFFAOYSA-N
MW430.73 g/mol
LogP1.35
Rot. Bonds5

About tert-butyl N-(2-bromoethyl)carbamate;methyl 1-(2-aminoethyl)triazole-4-carboxylate;hydrochloride

tert-butyl N-(2-bromoethyl)carbamate;methyl 1-(2-aminoethyl)triazole-4-carboxylate;hydrochloride (PubChem CID 159208170) has the molecular formula C13H25BrClN5O4 and a molecular weight of 430.73 g/mol. Its IUPAC name is tert-butyl N-(2-bromoethyl)carbamate;methyl 1-(2-aminoethyl)triazole-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-(2-bromoethyl)carbamate;methyl 1-(2-aminoethyl)triazole-4-carboxylate;hydrochloride
PubChem CID159208170
Molecular FormulaC13H25BrClN5O4
Molecular Weight430.73 g/mol
Exact Mass429.08
IUPAC Nametert-butyl N-(2-bromoethyl)carbamate;methyl 1-(2-aminoethyl)triazole-4-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)NCCBr.COC(=O)c1cn(CCN)nn1.Cl
InChIInChI=1S/C7H14BrNO2.C6H10N4O2.ClH/c1-7(2,3)11-6(10)9-5-4-8;1-12-6(11)5-4-10(3-2-7)9-8-5;/h4-5H2,1-3H3,(H,9,10);4H,2-3,7H2,1H3;1H
InChIKeyKQDMFGITCXDCKJ-UHFFFAOYSA-N
XLogP1.35
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.73
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(4-carbamoyltriazol-1-yl)ethyl]carbamate
CID 126422556
tert-butyl N-[4-(4-carbamoyltriazol-1-yl)butyl]carbamate
CID 171066572
methyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate
CID 122241136
3,3-dimethylbutyl 1-(2-aminoethyl)triazole-4-carboxylate
CID 66226673
methyl 1-(2,2-dimethylpropyl)triazole-4-carboxylate
CID 58459637
3-(4-methoxycarbonyltriazol-1-yl)propanoic acid
CID 83831589
tert-butyl N-(2-bromoethyl)carbamate;methane
CID 158621054
methyl 1-hex-5-ynyltriazole-4-carboxylate
CID 118627262
methyl 1-[3-(methylamino)-3-oxopropyl]triazole-4-carboxylate
CID 103107579
methyl 1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylate
CID 104601014
methyl 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate
CID 103107644
methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]triazole-4-carboxylate
CID 124562710

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-bromoethyl)carbamate;methyl 1-(2-aminoethyl)triazole-4-carboxylate;hydrochloride?
The IUPAC name of tert-butyl N-(2-bromoethyl)carbamate;methyl 1-(2-aminoethyl)triazole-4-carboxylate;hydrochloride (CID 159208170) is tert-butyl N-(2-bromoethyl)carbamate;methyl 1-(2-aminoethyl)triazole-4-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl N-(2-bromoethyl)carbamate;methyl 1-(2-aminoethyl)triazole-4-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl N-(2-bromoethyl)carbamate;methyl 1-(2-aminoethyl)triazole-4-carboxylate;hydrochloride is CC(C)(C)OC(=O)NCCBr.COC(=O)c1cn(CCN)nn1.Cl.
What is the InChIKey of tert-butyl N-(2-bromoethyl)carbamate;methyl 1-(2-aminoethyl)triazole-4-carboxylate;hydrochloride?
The InChIKey is KQDMFGITCXDCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BrNO2.C6H10N4O2.ClH/c1-7(2,3)11-6(10)9-5-4-8;1-12-6(11)5-4-10(3-2-7)9-8-5;/h4-5H2,1-3H3,(H,9,10);4H,2-3,7H2,1H3;1H.
What are the key properties of tert-butyl N-(2-bromoethyl)carbamate;methyl 1-(2-aminoethyl)triazole-4-carboxylate;hydrochloride?
tert-butyl N-(2-bromoethyl)carbamate;methyl 1-(2-aminoethyl)triazole-4-carboxylate;hydrochloride has a molecular weight of 430.73 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-bromoethyl)carbamate;methyl 1-(2-aminoethyl)triazole-4-carboxylate;hydrochloride is sourced from PubChem (CID 159208170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).