tert-butyl N-[1-(4,5-dimethyl-1H-imidazol-2-yl)-2-hydroxyethyl]carbamate

C12H21N3O3 — CID 102970126

IUPACtert-butyl N-[1-(4,5-dimethyl-1H-imidazol-2-yl)-2-hydroxyethyl]carbamate
SMILESCc1nc(C(CO)NC(=O)OC(C)(C)C)[nH]c1C
InChIInChI=1S/C12H21N3O3/c1-7-8(2)14-10(13-7)9(6-16)15-11(17)18-12(3,4)5/h9,16H,6H2,1-5H3,(H,13,14)(H,15,17)
InChIKeyGUQDWRWNMBJXTI-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.58
Rot. Bonds3

About tert-butyl N-[1-(4,5-dimethyl-1H-imidazol-2-yl)-2-hydroxyethyl]carbamate

tert-butyl N-[1-(4,5-dimethyl-1H-imidazol-2-yl)-2-hydroxyethyl]carbamate (PubChem CID 102970126) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is tert-butyl N-[1-(4,5-dimethyl-1H-imidazol-2-yl)-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4,5-dimethyl-1H-imidazol-2-yl)-2-hydroxyethyl]carbamate
PubChem CID102970126
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Nametert-butyl N-[1-(4,5-dimethyl-1H-imidazol-2-yl)-2-hydroxyethyl]carbamate
SMILESCc1nc(C(CO)NC(=O)OC(C)(C)C)[nH]c1C
InChIInChI=1S/C12H21N3O3/c1-7-8(2)14-10(13-7)9(6-16)15-11(17)18-12(3,4)5/h9,16H,6H2,1-5H3,(H,13,14)(H,15,17)
InChIKeyGUQDWRWNMBJXTI-UHFFFAOYSA-N
XLogP1.58
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-(4,5-dimethyl-1H-imidazol-2-yl)-3,3-dimethylbutyl]carbamate
CID 102970150
tert-butyl N-[2-hydroxy-1-(4-methyl-1,4,5,6-tetrahydrocyclopenta[d]imidazol-2-yl)ethyl]carbamate
CID 102970179
tert-butyl N-[(1R)-2-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamate
CID 125181056
tert-butyl N-[2-(4,5-dimethyl-1H-imidazol-2-yl)ethyl]carbamate
CID 102970151
tert-butyl N-[1-(1,5-dimethylpyrazol-3-yl)-2-hydroxyethyl]carbamate
CID 167715077
tert-butyl N-(2-hydroxy-1-pyridin-2-ylethyl)carbamate
CID 10728628
tert-butyl N-[(1R)-2-hydroxy-1-(4-methylsulfanylphenyl)ethyl]carbamate
CID 142503477
tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;methanesulfonic acid
CID 86663657
tert-butyl N-[(1R)-1-(2-fluoro-5-methylphenyl)-2-hydroxyethyl]carbamate
CID 69109171
tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]carbamate
CID 125041772
tert-butyl N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]carbamate
CID 118054562
tert-butyl N-[(1R)-1-(2-bromophenyl)-2-hydroxyethyl]carbamate
CID 151826390

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4,5-dimethyl-1H-imidazol-2-yl)-2-hydroxyethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(4,5-dimethyl-1H-imidazol-2-yl)-2-hydroxyethyl]carbamate (CID 102970126) is tert-butyl N-[1-(4,5-dimethyl-1H-imidazol-2-yl)-2-hydroxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4,5-dimethyl-1H-imidazol-2-yl)-2-hydroxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4,5-dimethyl-1H-imidazol-2-yl)-2-hydroxyethyl]carbamate is Cc1nc(C(CO)NC(=O)OC(C)(C)C)[nH]c1C.
What is the InChIKey of tert-butyl N-[1-(4,5-dimethyl-1H-imidazol-2-yl)-2-hydroxyethyl]carbamate?
The InChIKey is GUQDWRWNMBJXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-7-8(2)14-10(13-7)9(6-16)15-11(17)18-12(3,4)5/h9,16H,6H2,1-5H3,(H,13,14)(H,15,17).
What are the key properties of tert-butyl N-[1-(4,5-dimethyl-1H-imidazol-2-yl)-2-hydroxyethyl]carbamate?
tert-butyl N-[1-(4,5-dimethyl-1H-imidazol-2-yl)-2-hydroxyethyl]carbamate has a molecular weight of 255.32 g/mol, XLogP of 1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4,5-dimethyl-1H-imidazol-2-yl)-2-hydroxyethyl]carbamate is sourced from PubChem (CID 102970126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).