tert-butyl N-(3-methylimidazol-4-yl)carbamate

C9H15N3O2 — CID 545436

IUPACtert-butyl N-(3-methylimidazol-4-yl)carbamate
SMILESCn1cncc1NC(=O)OC(C)(C)C
InChIInChI=1S/C9H15N3O2/c1-9(2,3)14-8(13)11-7-5-10-6-12(7)4/h5-6H,1-4H3,(H,11,13)
InChIKeyPEKVFQUSUDBNKI-UHFFFAOYSA-N
MW197.24 g/mol
LogP1.77
Rot. Bonds1

About tert-butyl N-(3-methylimidazol-4-yl)carbamate

tert-butyl N-(3-methylimidazol-4-yl)carbamate (PubChem CID 545436) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is tert-butyl N-(3-methylimidazol-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-methylimidazol-4-yl)carbamate
PubChem CID545436
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Nametert-butyl N-(3-methylimidazol-4-yl)carbamate
SMILESCn1cncc1NC(=O)OC(C)(C)C
InChIInChI=1S/C9H15N3O2/c1-9(2,3)14-8(13)11-7-5-10-6-12(7)4/h5-6H,1-4H3,(H,11,13)
InChIKeyPEKVFQUSUDBNKI-UHFFFAOYSA-N
XLogP1.77
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 1H-imidazole-1-carboxylate
CID 521262
4-(((1,1-Dimethylethoxy)carbonyl)amino)-1-methyl-1H-imidazole-2-carboxylic acid
CID 2757226
tert-butyl N-(1H-imidazol-4-yl)carbamate
CID 558020
2,2-dimethylpropyl N-(3-imidazol-1-ylpropyl)carbamate
CID 127044791
N-(1-Acetyl-2-methyl-1H-imidazol-4-yl)acetamide
CID 566150
tert-butyl N-[(1H-imidazol-2-yl)methyl]carbamate
CID 18670478
tert-butyl 2-amino-1H-imidazole-1-carboxylate
CID 57440768
Tert-butyl 4-bromo-1H-imidazole-1-carboxylate
CID 72214430
tert-butyl N-(1,2-dimethyl-1H-imidazol-4-yl)carbamate
CID 86684610
ethyl (2-(2-methyl-1H-imidazol-1-yl)ethyl)carbamate
CID 52992830
tert-butyl N-[2-(2-methylimidazol-1-yl)ethyl]carbamate
CID 75446422
tert-butyl N-(5H,6H,7H,8H-imidazo(1,2-a)pyridin-2-yl)carbamate
CID 124253035

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-methylimidazol-4-yl)carbamate?
The IUPAC name of tert-butyl N-(3-methylimidazol-4-yl)carbamate (CID 545436) is tert-butyl N-(3-methylimidazol-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-(3-methylimidazol-4-yl)carbamate?
The canonical SMILES for tert-butyl N-(3-methylimidazol-4-yl)carbamate is Cn1cncc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3-methylimidazol-4-yl)carbamate?
The InChIKey is PEKVFQUSUDBNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-9(2,3)14-8(13)11-7-5-10-6-12(7)4/h5-6H,1-4H3,(H,11,13).
What are the key properties of tert-butyl N-(3-methylimidazol-4-yl)carbamate?
tert-butyl N-(3-methylimidazol-4-yl)carbamate has a molecular weight of 197.24 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-methylimidazol-4-yl)carbamate is sourced from PubChem (CID 545436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).