tert-butyl N-[(1S)-1-[(2S,3R)-3-ethenyloxiran-2-yl]-2-methylpropyl]carbamate

C13H23NO3 — CID 10562096

IUPACtert-butyl N-[(1S)-1-[(2S,3R)-3-ethenyloxiran-2-yl]-2-methylpropyl]carbamate
SMILESC=C[C@H]1O[C@H]1[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C13H23NO3/c1-7-9-11(16-9)10(8(2)3)14-12(15)17-13(4,5)6/h7-11H,1H2,2-6H3,(H,14,15)/t9-,10+,11-/m1/s1
InChIKeyFUPFIBHYJKGEDH-OUAUKWLOSA-N
MW241.33 g/mol
LogP2.49
Rot. Bonds4

About tert-butyl N-[(1S)-1-[(2S,3R)-3-ethenyloxiran-2-yl]-2-methylpropyl]carbamate

tert-butyl N-[(1S)-1-[(2S,3R)-3-ethenyloxiran-2-yl]-2-methylpropyl]carbamate (PubChem CID 10562096) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[(2S,3R)-3-ethenyloxiran-2-yl]-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[(2S,3R)-3-ethenyloxiran-2-yl]-2-methylpropyl]carbamate
PubChem CID10562096
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl N-[(1S)-1-[(2S,3R)-3-ethenyloxiran-2-yl]-2-methylpropyl]carbamate
SMILESC=C[C@H]1O[C@H]1[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C13H23NO3/c1-7-9-11(16-9)10(8(2)3)14-12(15)17-13(4,5)6/h7-11H,1H2,2-6H3,(H,14,15)/t9-,10+,11-/m1/s1
InChIKeyFUPFIBHYJKGEDH-OUAUKWLOSA-N
XLogP2.49
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.49
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[(2S,3R)-3-ethenyloxiran-2-yl]-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[(2S,3R)-3-ethenyloxiran-2-yl]-2-methylpropyl]carbamate (CID 10562096) is tert-butyl N-[(1S)-1-[(2S,3R)-3-ethenyloxiran-2-yl]-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[(2S,3R)-3-ethenyloxiran-2-yl]-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[(2S,3R)-3-ethenyloxiran-2-yl]-2-methylpropyl]carbamate is C=C[C@H]1O[C@H]1[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(1S)-1-[(2S,3R)-3-ethenyloxiran-2-yl]-2-methylpropyl]carbamate?
The InChIKey is FUPFIBHYJKGEDH-OUAUKWLOSA-N. The full InChI is InChI=1S/C13H23NO3/c1-7-9-11(16-9)10(8(2)3)14-12(15)17-13(4,5)6/h7-11H,1H2,2-6H3,(H,14,15)/t9-,10+,11-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1-[(2S,3R)-3-ethenyloxiran-2-yl]-2-methylpropyl]carbamate?
tert-butyl N-[(1S)-1-[(2S,3R)-3-ethenyloxiran-2-yl]-2-methylpropyl]carbamate has a molecular weight of 241.33 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[(2S,3R)-3-ethenyloxiran-2-yl]-2-methylpropyl]carbamate is sourced from PubChem (CID 10562096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).