tert-butyl N-[1-(3-prop-2-ynylimidazol-4-yl)ethyl]carbamate

C13H19N3O2 — CID 114704246

IUPACtert-butyl N-[1-(3-prop-2-ynylimidazol-4-yl)ethyl]carbamate
SMILESC#CCn1cncc1C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H19N3O2/c1-6-7-16-9-14-8-11(16)10(2)15-12(17)18-13(3,4)5/h1,8-10H,7H2,2-5H3,(H,15,17)
InChIKeyUCLOTCQVKCRINO-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.10
Rot. Bonds3

About tert-butyl N-[1-(3-prop-2-ynylimidazol-4-yl)ethyl]carbamate

tert-butyl N-[1-(3-prop-2-ynylimidazol-4-yl)ethyl]carbamate (PubChem CID 114704246) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is tert-butyl N-[1-(3-prop-2-ynylimidazol-4-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-prop-2-ynylimidazol-4-yl)ethyl]carbamate
PubChem CID114704246
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Nametert-butyl N-[1-(3-prop-2-ynylimidazol-4-yl)ethyl]carbamate
SMILESC#CCn1cncc1C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H19N3O2/c1-6-7-16-9-14-8-11(16)10(2)15-12(17)18-13(3,4)5/h1,8-10H,7H2,2-5H3,(H,15,17)
InChIKeyUCLOTCQVKCRINO-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
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-[(1R)-1-(3-ethylimidazol-4-yl)ethyl]carbamate
CID 114986134
tert-butyl N-[(1R)-1-[3-(2,2-dimethylpropyl)imidazol-4-yl]ethyl]carbamate
CID 114986245
tert-butyl N-[1-[3-(3-methylbutyl)imidazol-4-yl]ethyl]carbamate
CID 114702803
tert-butyl N-[(1R)-1-[3-(3-methylbutyl)imidazol-4-yl]ethyl]carbamate
CID 114986113
tert-butyl N-[(1S)-1-[3-(2,3-dimethylbutyl)imidazol-4-yl]ethyl]carbamate
CID 114986323
tert-butyl N-[(1R)-1-(3-butylimidazol-4-yl)ethyl]carbamate
CID 114986110
methyl 3-[5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]propanoate
CID 114986247
tert-butyl N-[(1S)-1-[3-(2-ethoxypropyl)imidazol-4-yl]ethyl]carbamate
CID 104943808
tert-butyl N-[1-[3-(2-ethoxypropyl)imidazol-4-yl]ethyl]carbamate
CID 114707455
tert-butyl N-[1-[3-(3-aminopropyl)imidazol-4-yl]ethyl]carbamate
CID 114704397
tert-butyl N-[(1R)-1-(3-pent-4-yn-2-ylimidazol-4-yl)ethyl]carbamate
CID 114986356
tert-butyl N-[(1S)-1-[3-[3-oxo-3-(propan-2-ylamino)propyl]imidazol-4-yl]ethyl]carbamate
CID 104943645

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-prop-2-ynylimidazol-4-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-prop-2-ynylimidazol-4-yl)ethyl]carbamate (CID 114704246) is tert-butyl N-[1-(3-prop-2-ynylimidazol-4-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-prop-2-ynylimidazol-4-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-prop-2-ynylimidazol-4-yl)ethyl]carbamate is C#CCn1cncc1C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(3-prop-2-ynylimidazol-4-yl)ethyl]carbamate?
The InChIKey is UCLOTCQVKCRINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-6-7-16-9-14-8-11(16)10(2)15-12(17)18-13(3,4)5/h1,8-10H,7H2,2-5H3,(H,15,17).
What are the key properties of tert-butyl N-[1-(3-prop-2-ynylimidazol-4-yl)ethyl]carbamate?
tert-butyl N-[1-(3-prop-2-ynylimidazol-4-yl)ethyl]carbamate has a molecular weight of 249.31 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-prop-2-ynylimidazol-4-yl)ethyl]carbamate is sourced from PubChem (CID 114704246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).