tert-butyl N-[1-(oxiran-2-yl)but-3-enyl]carbamate

C11H19NO3 — CID 74961138

IUPACtert-butyl N-[1-(oxiran-2-yl)but-3-enyl]carbamate
SMILESC=CCC(NC(=O)OC(C)(C)C)C1CO1
InChIInChI=1S/C11H19NO3/c1-5-6-8(9-7-14-9)12-10(13)15-11(2,3)4/h5,8-9H,1,6-7H2,2-4H3,(H,12,13)
InChIKeyQDZYYIUPDAAFEE-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.85
Rot. Bonds4

About tert-butyl N-[1-(oxiran-2-yl)but-3-enyl]carbamate

tert-butyl N-[1-(oxiran-2-yl)but-3-enyl]carbamate (PubChem CID 74961138) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is tert-butyl N-[1-(oxiran-2-yl)but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(oxiran-2-yl)but-3-enyl]carbamate
PubChem CID74961138
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nametert-butyl N-[1-(oxiran-2-yl)but-3-enyl]carbamate
SMILESC=CCC(NC(=O)OC(C)(C)C)C1CO1
InChIInChI=1S/C11H19NO3/c1-5-6-8(9-7-14-9)12-10(13)15-11(2,3)4/h5,8-9H,1,6-7H2,2-4H3,(H,12,13)
InChIKeyQDZYYIUPDAAFEE-UHFFFAOYSA-N
XLogP1.85
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]propyl]carbamate
CID 91344604
tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]but-3-enyl]-N-prop-2-enylcarbamate
CID 45101554
tert-butyl N-[(2R,3S)-2-methyl-3,4-dihydro-2H-pyran-3-yl]carbamate
CID 45103018
tert-butyl N-[(1S)-1-[(2S,3R)-3-ethenyloxiran-2-yl]-2-methylpropyl]carbamate
CID 10562096
tert-butyl N-[(1S)-1-[(2R,3S)-3-ethenyloxiran-2-yl]-2-methylpropyl]carbamate
CID 10705281
tert-butyl N-[(2S)-1-hydroxyhex-5-en-2-yl]carbamate
CID 45092260
tert-butyl N-(2-hydroxyhex-5-en-3-yl)carbamate
CID 54566093
tert-butyl N-[(3S)-2-hydroxyhex-5-en-3-yl]carbamate
CID 57238654
tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]propyl]carbamate
CID 59090700
tert-butyl N-(1-hydroxyhex-5-en-2-yl)carbamate
CID 71436167
tert-butyl N-[1-(oxiran-2-yl)propyl]carbamate
CID 72513379
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl] formate
CID 89280637

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(oxiran-2-yl)but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[1-(oxiran-2-yl)but-3-enyl]carbamate (CID 74961138) is tert-butyl N-[1-(oxiran-2-yl)but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(oxiran-2-yl)but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(oxiran-2-yl)but-3-enyl]carbamate is C=CCC(NC(=O)OC(C)(C)C)C1CO1.
What is the InChIKey of tert-butyl N-[1-(oxiran-2-yl)but-3-enyl]carbamate?
The InChIKey is QDZYYIUPDAAFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-5-6-8(9-7-14-9)12-10(13)15-11(2,3)4/h5,8-9H,1,6-7H2,2-4H3,(H,12,13).
What are the key properties of tert-butyl N-[1-(oxiran-2-yl)but-3-enyl]carbamate?
tert-butyl N-[1-(oxiran-2-yl)but-3-enyl]carbamate has a molecular weight of 213.28 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(oxiran-2-yl)but-3-enyl]carbamate is sourced from PubChem (CID 74961138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).