tert-butyl 4-methylimidazole-1-carboxylate

C9H14N2O2 — CID 21256699

IUPACtert-butyl 4-methylimidazole-1-carboxylate
SMILESCc1cn(C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C9H14N2O2/c1-7-5-11(6-10-7)8(12)13-9(2,3)4/h5-6H,1-4H3
InChIKeySBPXDNQPLPAQME-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.97
Rot. Bonds

About tert-butyl 4-methylimidazole-1-carboxylate

tert-butyl 4-methylimidazole-1-carboxylate (PubChem CID 21256699) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is tert-butyl 4-methylimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methylimidazole-1-carboxylate
PubChem CID21256699
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Nametert-butyl 4-methylimidazole-1-carboxylate
SMILESCc1cn(C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C9H14N2O2/c1-7-5-11(6-10-7)8(12)13-9(2,3)4/h5-6H,1-4H3
InChIKeySBPXDNQPLPAQME-UHFFFAOYSA-N
XLogP1.97
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methylimidazole-1-carboxylate?
The IUPAC name of tert-butyl 4-methylimidazole-1-carboxylate (CID 21256699) is tert-butyl 4-methylimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methylimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-methylimidazole-1-carboxylate is Cc1cn(C(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl 4-methylimidazole-1-carboxylate?
The InChIKey is SBPXDNQPLPAQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-7-5-11(6-10-7)8(12)13-9(2,3)4/h5-6H,1-4H3.
What are the key properties of tert-butyl 4-methylimidazole-1-carboxylate?
tert-butyl 4-methylimidazole-1-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methylimidazole-1-carboxylate is sourced from PubChem (CID 21256699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).