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

C13H21N3O2 — CID 102013627

IUPACtert-butyl N-[2-(3-prop-2-enylimidazol-4-yl)ethyl]carbamate
SMILESC=CCn1cncc1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H21N3O2/c1-5-8-16-10-14-9-11(16)6-7-15-12(17)18-13(2,3)4/h5,9-10H,1,6-8H2,2-4H3,(H,15,17)
InChIKeyWPNLHSRHUYQBEI-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.14
Rot. Bonds5

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

tert-butyl N-[2-(3-prop-2-enylimidazol-4-yl)ethyl]carbamate (PubChem CID 102013627) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl N-[2-(3-prop-2-enylimidazol-4-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-prop-2-enylimidazol-4-yl)ethyl]carbamate
PubChem CID102013627
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Nametert-butyl N-[2-(3-prop-2-enylimidazol-4-yl)ethyl]carbamate
SMILESC=CCn1cncc1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H21N3O2/c1-5-8-16-10-14-9-11(16)6-7-15-12(17)18-13(2,3)4/h5,9-10H,1,6-8H2,2-4H3,(H,15,17)
InChIKeyWPNLHSRHUYQBEI-UHFFFAOYSA-N
XLogP2.14
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[3-(2-methylprop-2-enyl)imidazol-4-yl]ethyl]carbamate
CID 114722685
tert-butyl N-[2-[3-(2-methyl-3-methylsulfanylpropyl)imidazol-4-yl]ethyl]carbamate
CID 114720434
tert-butyl N-[2-[3-(2-propan-2-yloxyethyl)imidazol-4-yl]ethyl]carbamate
CID 114722443
tert-butyl N-[2-[3-[(1-methylpyrazol-4-yl)methyl]imidazol-4-yl]ethyl]carbamate
CID 104952142
tert-butyl N-[2-[3-(pyridin-3-ylmethyl)imidazol-4-yl]ethyl]carbamate
CID 104952077
tert-butyl N-[2-[3-[(1-methylpiperidin-3-yl)methyl]imidazol-4-yl]ethyl]carbamate
CID 104952122
tert-butyl N-[2-(3-pentan-3-ylimidazol-4-yl)ethyl]carbamate
CID 114717278
tert-butyl N-[2-[3-[2-(oxan-2-yl)ethyl]imidazol-4-yl]ethyl]carbamate
CID 106000286
tert-butyl N-[2-[3-[(2-methyloxolan-2-yl)methyl]imidazol-4-yl]ethyl]carbamate
CID 104952245
tert-butyl N-[2-[3-(1,4-dioxan-2-ylmethyl)imidazol-4-yl]ethyl]carbamate
CID 104952107
ethyl 2-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]propanoate
CID 104952130
tert-butyl N-[2-[3-(3,5-difluorophenyl)imidazol-4-yl]ethyl]carbamate
CID 104952037

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-prop-2-enylimidazol-4-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-prop-2-enylimidazol-4-yl)ethyl]carbamate (CID 102013627) is tert-butyl N-[2-(3-prop-2-enylimidazol-4-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-prop-2-enylimidazol-4-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-prop-2-enylimidazol-4-yl)ethyl]carbamate is C=CCn1cncc1CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(3-prop-2-enylimidazol-4-yl)ethyl]carbamate?
The InChIKey is WPNLHSRHUYQBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-5-8-16-10-14-9-11(16)6-7-15-12(17)18-13(2,3)4/h5,9-10H,1,6-8H2,2-4H3,(H,15,17).
What are the key properties of tert-butyl N-[2-(3-prop-2-enylimidazol-4-yl)ethyl]carbamate?
tert-butyl N-[2-(3-prop-2-enylimidazol-4-yl)ethyl]carbamate has a molecular weight of 251.33 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-prop-2-enylimidazol-4-yl)ethyl]carbamate is sourced from PubChem (CID 102013627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).