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

C13H23NO3 — CID 10705281

IUPACtert-butyl N-[(1S)-1-[(2R,3S)-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-/m0/s1
InChIKeyFUPFIBHYJKGEDH-DCAQKATOSA-N
MW241.33 g/mol
LogP2.49
Rot. Bonds4

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

tert-butyl N-[(1S)-1-[(2R,3S)-3-ethenyloxiran-2-yl]-2-methylpropyl]carbamate (PubChem CID 10705281) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[(2R,3S)-3-ethenyloxiran-2-yl]-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[(2R,3S)-3-ethenyloxiran-2-yl]-2-methylpropyl]carbamate
PubChem CID10705281
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl N-[(1S)-1-[(2R,3S)-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-/m0/s1
InChIKeyFUPFIBHYJKGEDH-DCAQKATOSA-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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Related Compounds

CID 10562096
CID 10562096
CID 10725813
CID 10725813
CID 13875359
CID 13875359
CID 18634373
CID 18634373
CID 163528856
CID 163528856
CID 10630962
CID 10630962
CID 10678715
CID 10678715
CID 10934562
CID 10934562
CID 11008928
CID 11008928
CID 11832508
CID 11832508
CID 12032574
CID 12032574
CID 15527384
CID 15527384

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[(2R,3S)-3-ethenyloxiran-2-yl]-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[(2R,3S)-3-ethenyloxiran-2-yl]-2-methylpropyl]carbamate (CID 10705281) is tert-butyl N-[(1S)-1-[(2R,3S)-3-ethenyloxiran-2-yl]-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[(2R,3S)-3-ethenyloxiran-2-yl]-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[(2R,3S)-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-[(2R,3S)-3-ethenyloxiran-2-yl]-2-methylpropyl]carbamate?
The InChIKey is FUPFIBHYJKGEDH-DCAQKATOSA-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-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[(2R,3S)-3-ethenyloxiran-2-yl]-2-methylpropyl]carbamate?
tert-butyl N-[(1S)-1-[(2R,3S)-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-[(2R,3S)-3-ethenyloxiran-2-yl]-2-methylpropyl]carbamate is sourced from PubChem (CID 10705281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).