tert-butyl N-[(1R)-1-(3-pent-4-yn-2-ylimidazol-4-yl)ethyl]carbamate

C15H23N3O2 — CID 114986356

IUPACtert-butyl N-[(1R)-1-(3-pent-4-yn-2-ylimidazol-4-yl)ethyl]carbamate
SMILESC#CCC(C)n1cncc1[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H23N3O2/c1-7-8-11(2)18-10-16-9-13(18)12(3)17-14(19)20-15(4,5)6/h1,9-12H,8H2,2-6H3,(H,17,19)/t11?,12-/m1/s1
InChIKeyDLGWOBXGYGGMMD-PIJUOVFKSA-N
MW277.37 g/mol
LogP3.05
Rot. Bonds4

About tert-butyl N-[(1R)-1-(3-pent-4-yn-2-ylimidazol-4-yl)ethyl]carbamate

tert-butyl N-[(1R)-1-(3-pent-4-yn-2-ylimidazol-4-yl)ethyl]carbamate (PubChem CID 114986356) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-(3-pent-4-yn-2-ylimidazol-4-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-(3-pent-4-yn-2-ylimidazol-4-yl)ethyl]carbamate
PubChem CID114986356
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Nametert-butyl N-[(1R)-1-(3-pent-4-yn-2-ylimidazol-4-yl)ethyl]carbamate
SMILESC#CCC(C)n1cncc1[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H23N3O2/c1-7-8-11(2)18-10-16-9-13(18)12(3)17-14(19)20-15(4,5)6/h1,9-12H,8H2,2-6H3,(H,17,19)/t11?,12-/m1/s1
InChIKeyDLGWOBXGYGGMMD-PIJUOVFKSA-N
XLogP3.05
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.05
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-pent-4-en-2-ylimidazol-4-yl)ethyl]carbamate
CID 114986365
tert-butyl N-[1-[3-(4-methoxybutan-2-yl)imidazol-4-yl]ethyl]carbamate
CID 114706497
tert-butyl N-[1-(3-prop-2-ynylimidazol-4-yl)ethyl]carbamate
CID 114704246
tert-butyl N-[(1R)-1-[3-(1-cyclopropylethyl)imidazol-4-yl]ethyl]carbamate
CID 114986210
tert-butyl N-[(1S)-1-(3-methylimidazol-4-yl)ethyl]carbamate
CID 114986188
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
methyl 3-[5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]propanoate
CID 114986247
tert-butyl N-[(1R)-1-(3-butylimidazol-4-yl)ethyl]carbamate
CID 114986110
tert-butyl N-[(1S)-1-[3-(2,3-dimethylbutyl)imidazol-4-yl]ethyl]carbamate
CID 114986323

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-(3-pent-4-yn-2-ylimidazol-4-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-(3-pent-4-yn-2-ylimidazol-4-yl)ethyl]carbamate (CID 114986356) is tert-butyl N-[(1R)-1-(3-pent-4-yn-2-ylimidazol-4-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-(3-pent-4-yn-2-ylimidazol-4-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-(3-pent-4-yn-2-ylimidazol-4-yl)ethyl]carbamate is C#CCC(C)n1cncc1[C@@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R)-1-(3-pent-4-yn-2-ylimidazol-4-yl)ethyl]carbamate?
The InChIKey is DLGWOBXGYGGMMD-PIJUOVFKSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-7-8-11(2)18-10-16-9-13(18)12(3)17-14(19)20-15(4,5)6/h1,9-12H,8H2,2-6H3,(H,17,19)/t11?,12-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-(3-pent-4-yn-2-ylimidazol-4-yl)ethyl]carbamate?
tert-butyl N-[(1R)-1-(3-pent-4-yn-2-ylimidazol-4-yl)ethyl]carbamate has a molecular weight of 277.37 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-(3-pent-4-yn-2-ylimidazol-4-yl)ethyl]carbamate is sourced from PubChem (CID 114986356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).