tert-butyl N-[(3-but-2-ynylimidazol-4-yl)methyl]carbamate

C13H19N3O2 — CID 114707490

IUPACtert-butyl N-[(3-but-2-ynylimidazol-4-yl)methyl]carbamate
SMILESCC#CCn1cncc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H19N3O2/c1-5-6-7-16-10-14-8-11(16)9-15-12(17)18-13(2,3)4/h8,10H,7,9H2,1-4H3,(H,15,17)
InChIKeyYPGGRBLGTKNANP-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.93
Rot. Bonds3

About tert-butyl N-[(3-but-2-ynylimidazol-4-yl)methyl]carbamate

tert-butyl N-[(3-but-2-ynylimidazol-4-yl)methyl]carbamate (PubChem CID 114707490) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is tert-butyl N-[(3-but-2-ynylimidazol-4-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-but-2-ynylimidazol-4-yl)methyl]carbamate
PubChem CID114707490
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Nametert-butyl N-[(3-but-2-ynylimidazol-4-yl)methyl]carbamate
SMILESCC#CCn1cncc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H19N3O2/c1-5-6-7-16-10-14-8-11(16)9-15-12(17)18-13(2,3)4/h8,10H,7,9H2,1-4H3,(H,15,17)
InChIKeyYPGGRBLGTKNANP-UHFFFAOYSA-N
XLogP1.93
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 ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]carbamate
CID 114703197
tert-butyl N-[[3-(3-aminopropyl)imidazol-4-yl]methyl]carbamate
CID 114704399
ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate
CID 114704301
tert-butyl N-[(3-tert-butylimidazol-4-yl)methyl]carbamate
CID 114703682
tert-butyl N-[[3-(3-methylsulfonylpropyl)imidazol-4-yl]methyl]carbamate
CID 114704630
tert-butyl N-[[3-(2-methylsulfinylpropyl)imidazol-4-yl]methyl]carbamate
CID 114707568
tert-butyl N-[[3-(thian-4-ylmethyl)imidazol-4-yl]methyl]carbamate
CID 114707406
tert-butyl N-[(3-butan-2-ylimidazol-4-yl)methyl]carbamate
CID 114703505
tert-butyl N-[[3-(1H-pyrazol-4-yl)imidazol-4-yl]methyl]carbamate
CID 114704125
tert-butyl N-[[3-(1-methylsulfanylpropan-2-yl)imidazol-4-yl]methyl]carbamate
CID 114707619
tert-butyl N-[2-[(3-ethylimidazol-4-yl)methylamino]propyl]carbamate
CID 107248116
tert-butyl N-[[3-(1-cyclopropylethyl)imidazol-4-yl]methyl]carbamate
CID 114704068

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-but-2-ynylimidazol-4-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(3-but-2-ynylimidazol-4-yl)methyl]carbamate (CID 114707490) is tert-butyl N-[(3-but-2-ynylimidazol-4-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-but-2-ynylimidazol-4-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-but-2-ynylimidazol-4-yl)methyl]carbamate is CC#CCn1cncc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3-but-2-ynylimidazol-4-yl)methyl]carbamate?
The InChIKey is YPGGRBLGTKNANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-5-6-7-16-10-14-8-11(16)9-15-12(17)18-13(2,3)4/h8,10H,7,9H2,1-4H3,(H,15,17).
What are the key properties of tert-butyl N-[(3-but-2-ynylimidazol-4-yl)methyl]carbamate?
tert-butyl N-[(3-but-2-ynylimidazol-4-yl)methyl]carbamate has a molecular weight of 249.31 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-but-2-ynylimidazol-4-yl)methyl]carbamate is sourced from PubChem (CID 114707490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).