tert-butyl 4-(hydroxymethyl)imidazole-1-carboxylate

C9H14N2O3 — CID 11629781

IUPACtert-butyl 4-(hydroxymethyl)imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc(CO)c1
InChIInChI=1S/C9H14N2O3/c1-9(2,3)14-8(13)11-4-7(5-12)10-6-11/h4,6,12H,5H2,1-3H3
InChIKeyBQPGKWMFPIWAGE-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.16
Rot. Bonds1

About tert-butyl 4-(hydroxymethyl)imidazole-1-carboxylate

tert-butyl 4-(hydroxymethyl)imidazole-1-carboxylate (PubChem CID 11629781) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is tert-butyl 4-(hydroxymethyl)imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(hydroxymethyl)imidazole-1-carboxylate
PubChem CID11629781
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Nametert-butyl 4-(hydroxymethyl)imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc(CO)c1
InChIInChI=1S/C9H14N2O3/c1-9(2,3)14-8(13)11-4-7(5-12)10-6-11/h4,6,12H,5H2,1-3H3
InChIKeyBQPGKWMFPIWAGE-UHFFFAOYSA-N
XLogP1.16
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1-methyl-1H-imidazol-5-yl)methanol
CID 2773450
1H-Imidazole-1-carboxylic acid, 2-amino-4-(dimethoxymethyl)-, 1,1-dimethylethyl ester
CID 12003568
(1-(propan-2-yl)-1H-imidazol-5-yl)methanol
CID 20568531
[2-(dimethylamino)-1-methyl-1H-imidazol-5-yl]methanol
CID 64012368
(1,2-dimethyl-1H-imidazol-5-yl)methanol
CID 304328
(1-methyl-1H-imidazol-4-yl)methanol
CID 7060524
(1-Isobutyl-1H-imidazol-5-yl)methanol
CID 11686942
(1-ethyl-1H-imidazol-4-yl)methanol
CID 18361866
(2-amino-3-methyl-3H-imidazol-4-yl)methanol
CID 53411272
1,2-Dimethyl-1H-imidazole-4-methanol
CID 59589401
(2-chloro-1-methyl-1H-imidazol-5-yl)methanol
CID 59589424
[1-(2-methoxyethyl)-1H-imidazol-5-yl]methanol
CID 18670918

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(hydroxymethyl)imidazole-1-carboxylate?
The IUPAC name of tert-butyl 4-(hydroxymethyl)imidazole-1-carboxylate (CID 11629781) is tert-butyl 4-(hydroxymethyl)imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(hydroxymethyl)imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(hydroxymethyl)imidazole-1-carboxylate is CC(C)(C)OC(=O)n1cnc(CO)c1.
What is the InChIKey of tert-butyl 4-(hydroxymethyl)imidazole-1-carboxylate?
The InChIKey is BQPGKWMFPIWAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-9(2,3)14-8(13)11-4-7(5-12)10-6-11/h4,6,12H,5H2,1-3H3.
What are the key properties of tert-butyl 4-(hydroxymethyl)imidazole-1-carboxylate?
tert-butyl 4-(hydroxymethyl)imidazole-1-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(hydroxymethyl)imidazole-1-carboxylate is sourced from PubChem (CID 11629781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).