tert-butyl N-(1H-imidazol-5-yl)carbamate

C8H13N3O2 — CID 558020

IUPACtert-butyl N-(1H-imidazol-5-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc[nH]1
InChIInChI=1S/C8H13N3O2/c1-8(2,3)13-7(12)11-6-4-9-5-10-6/h4-5H,1-3H3,(H,9,10)(H,11,12)
InChIKeyXJNNJHSBTRIYHA-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.76
Rot. Bonds1

About tert-butyl N-(1H-imidazol-5-yl)carbamate

tert-butyl N-(1H-imidazol-5-yl)carbamate (PubChem CID 558020) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is tert-butyl N-(1H-imidazol-5-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1H-imidazol-5-yl)carbamate
PubChem CID558020
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Nametert-butyl N-(1H-imidazol-5-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc[nH]1
InChIInChI=1S/C8H13N3O2/c1-8(2,3)13-7(12)11-6-4-9-5-10-6/h4-5H,1-3H3,(H,9,10)(H,11,12)
InChIKeyXJNNJHSBTRIYHA-UHFFFAOYSA-N
XLogP1.76
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(1-methyl-1H-imidazol-5-yl)carbamate
CID 545436
tert-butyl N-[(1H-imidazol-2-yl)methyl]carbamate
CID 18670478
tert-butyl 2-amino-1H-imidazole-1-carboxylate
CID 57440768
tert-butyl 3-(1H-imidazol-2-yl)azetidine-1-carboxylate
CID 58494519
tert-butyl N-(1,2-dimethyl-1H-imidazol-4-yl)carbamate
CID 86684610
Imidazole, 2-acetoxy-
CID 558451
tert-butyl N-[2-(2-methylimidazol-1-yl)ethyl]carbamate
CID 75446422
4-Carboxyaminoimidazole
CID 17872574
Imidazolylurethane
CID 20501193
N-(1H-imidazol-5-yl)propanamide
CID 23063498
Imidazolyl-pro-pionate
CID 53727499
Imidazolyl carbamate
CID 54405503

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1H-imidazol-5-yl)carbamate?
The IUPAC name of tert-butyl N-(1H-imidazol-5-yl)carbamate (CID 558020) is tert-butyl N-(1H-imidazol-5-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1H-imidazol-5-yl)carbamate?
The canonical SMILES for tert-butyl N-(1H-imidazol-5-yl)carbamate is CC(C)(C)OC(=O)Nc1cnc[nH]1.
What is the InChIKey of tert-butyl N-(1H-imidazol-5-yl)carbamate?
The InChIKey is XJNNJHSBTRIYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-8(2,3)13-7(12)11-6-4-9-5-10-6/h4-5H,1-3H3,(H,9,10)(H,11,12).
What are the key properties of tert-butyl N-(1H-imidazol-5-yl)carbamate?
tert-butyl N-(1H-imidazol-5-yl)carbamate has a molecular weight of 183.21 g/mol, XLogP of 1.76, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1H-imidazol-5-yl)carbamate is sourced from PubChem (CID 558020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).