tert-butyl 2-amino-3-imidazol-1-yl-2-methylpropanoate

C11H19N3O2 — CID 165490503

IUPACtert-butyl 2-amino-3-imidazol-1-yl-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(N)Cn1ccnc1
InChIInChI=1S/C11H19N3O2/c1-10(2,3)16-9(15)11(4,12)7-14-6-5-13-8-14/h5-6,8H,7,12H2,1-4H3
InChIKeyXACFOXKIBCDALL-UHFFFAOYSA-N
MW225.29 g/mol
LogP0.94
Rot. Bonds3

About tert-butyl 2-amino-3-imidazol-1-yl-2-methylpropanoate

tert-butyl 2-amino-3-imidazol-1-yl-2-methylpropanoate (PubChem CID 165490503) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl 2-amino-3-imidazol-1-yl-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-imidazol-1-yl-2-methylpropanoate
PubChem CID165490503
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Nametert-butyl 2-amino-3-imidazol-1-yl-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(N)Cn1ccnc1
InChIInChI=1S/C11H19N3O2/c1-10(2,3)16-9(15)11(4,12)7-14-6-5-13-8-14/h5-6,8H,7,12H2,1-4H3
InChIKeyXACFOXKIBCDALL-UHFFFAOYSA-N
XLogP0.94
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-imidazol-1-ylethyl carbonate
CID 58743666
3-imidazol-1-yl-2,2-dimethylpropanoic acid
CID 59815669
tert-butyl N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)carbamate
CID 65142849
1-imidazol-1-yl-2,3-dimethylbutan-2-ol
CID 114447498
tert-butyl N-[(1S,3R)-3-(imidazol-1-ylmethyl)cyclohexyl]carbamate
CID 141424903
4-imidazol-1-ylbutyl 2,2-dimethylpropanoate
CID 121289390
tert-butyl N-[3-(2-imidazol-1-ylethylamino)cyclobutyl]carbamate
CID 80560625
tert-butyl 4-(imidazol-1-ylmethyl)piperazine-1-carboxylate
CID 16740567
tert-butyl N-(2-formyl-1-imidazol-1-yl-4-methylidenehept-5-en-2-yl)carbamate
CID 123838938
tert-butyl N-imidazol-1-ylcarbamate
CID 67503265
tert-butyl N-[3-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]propyl]carbamate
CID 103821872
tert-butyl N-[4-(2-imidazol-1-ylethylcarbamoylamino)phenyl]carbamate
CID 56827057

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-imidazol-1-yl-2-methylpropanoate?
The IUPAC name of tert-butyl 2-amino-3-imidazol-1-yl-2-methylpropanoate (CID 165490503) is tert-butyl 2-amino-3-imidazol-1-yl-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-amino-3-imidazol-1-yl-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-amino-3-imidazol-1-yl-2-methylpropanoate is CC(C)(C)OC(=O)C(C)(N)Cn1ccnc1.
What is the InChIKey of tert-butyl 2-amino-3-imidazol-1-yl-2-methylpropanoate?
The InChIKey is XACFOXKIBCDALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-10(2,3)16-9(15)11(4,12)7-14-6-5-13-8-14/h5-6,8H,7,12H2,1-4H3.
What are the key properties of tert-butyl 2-amino-3-imidazol-1-yl-2-methylpropanoate?
tert-butyl 2-amino-3-imidazol-1-yl-2-methylpropanoate has a molecular weight of 225.29 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-imidazol-1-yl-2-methylpropanoate is sourced from PubChem (CID 165490503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).