tert-butyl N-[2-[(1Z)-buta-1,3-dienyl]-1-methylimidazol-4-yl]carbamate

C13H19N3O2 — CID 143109523

IUPACtert-butyl N-[2-[(1Z)-buta-1,3-dienyl]-1-methylimidazol-4-yl]carbamate
SMILESC=C/C=C\c1nc(NC(=O)OC(C)(C)C)cn1C
InChIInChI=1S/C13H19N3O2/c1-6-7-8-11-14-10(9-16(11)5)15-12(17)18-13(2,3)4/h6-9H,1H2,2-5H3,(H,15,17)/b8-7-
InChIKeyIHFLRZSUKPQPMZ-FPLPWBNLSA-N
MW249.31 g/mol
LogP2.97
Rot. Bonds3

About tert-butyl N-[2-[(1Z)-buta-1,3-dienyl]-1-methylimidazol-4-yl]carbamate

tert-butyl N-[2-[(1Z)-buta-1,3-dienyl]-1-methylimidazol-4-yl]carbamate (PubChem CID 143109523) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is tert-butyl N-[2-[(1Z)-buta-1,3-dienyl]-1-methylimidazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(1Z)-buta-1,3-dienyl]-1-methylimidazol-4-yl]carbamate
PubChem CID143109523
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Nametert-butyl N-[2-[(1Z)-buta-1,3-dienyl]-1-methylimidazol-4-yl]carbamate
SMILESC=C/C=C\c1nc(NC(=O)OC(C)(C)C)cn1C
InChIInChI=1S/C13H19N3O2/c1-6-7-8-11-14-10(9-16(11)5)15-12(17)18-13(2,3)4/h6-9H,1H2,2-5H3,(H,15,17)/b8-7-
InChIKeyIHFLRZSUKPQPMZ-FPLPWBNLSA-N
XLogP2.97
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(1Z)-buta-1,3-dienyl]-1-methylimidazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[(1Z)-buta-1,3-dienyl]-1-methylimidazol-4-yl]carbamate (CID 143109523) is tert-butyl N-[2-[(1Z)-buta-1,3-dienyl]-1-methylimidazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(1Z)-buta-1,3-dienyl]-1-methylimidazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(1Z)-buta-1,3-dienyl]-1-methylimidazol-4-yl]carbamate is C=C/C=C\c1nc(NC(=O)OC(C)(C)C)cn1C.
What is the InChIKey of tert-butyl N-[2-[(1Z)-buta-1,3-dienyl]-1-methylimidazol-4-yl]carbamate?
The InChIKey is IHFLRZSUKPQPMZ-FPLPWBNLSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-6-7-8-11-14-10(9-16(11)5)15-12(17)18-13(2,3)4/h6-9H,1H2,2-5H3,(H,15,17)/b8-7-.
What are the key properties of tert-butyl N-[2-[(1Z)-buta-1,3-dienyl]-1-methylimidazol-4-yl]carbamate?
tert-butyl N-[2-[(1Z)-buta-1,3-dienyl]-1-methylimidazol-4-yl]carbamate has a molecular weight of 249.31 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(1Z)-buta-1,3-dienyl]-1-methylimidazol-4-yl]carbamate is sourced from PubChem (CID 143109523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).