oxiran-2-ylmethyl N-tert-butylcarbamate

C8H15NO3 — CID 87453894

IUPACoxiran-2-ylmethyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCC1CO1
InChIInChI=1S/C8H15NO3/c1-8(2,3)9-7(10)12-5-6-4-11-6/h6H,4-5H2,1-3H3,(H,9,10)
InChIKeyXKXGVJQFPGLYHC-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.91
Rot. Bonds2

About oxiran-2-ylmethyl N-tert-butylcarbamate

oxiran-2-ylmethyl N-tert-butylcarbamate (PubChem CID 87453894) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is oxiran-2-ylmethyl N-tert-butylcarbamate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl N-tert-butylcarbamate
PubChem CID87453894
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Nameoxiran-2-ylmethyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCC1CO1
InChIInChI=1S/C8H15NO3/c1-8(2,3)9-7(10)12-5-6-4-11-6/h6H,4-5H2,1-3H3,(H,9,10)
InChIKeyXKXGVJQFPGLYHC-UHFFFAOYSA-N
XLogP0.91
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl N-tert-butylcarbamate?
The IUPAC name of oxiran-2-ylmethyl N-tert-butylcarbamate (CID 87453894) is oxiran-2-ylmethyl N-tert-butylcarbamate.
What is the SMILES notation for oxiran-2-ylmethyl N-tert-butylcarbamate?
The canonical SMILES for oxiran-2-ylmethyl N-tert-butylcarbamate is CC(C)(C)NC(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl N-tert-butylcarbamate?
The InChIKey is XKXGVJQFPGLYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-8(2,3)9-7(10)12-5-6-4-11-6/h6H,4-5H2,1-3H3,(H,9,10).
What are the key properties of oxiran-2-ylmethyl N-tert-butylcarbamate?
oxiran-2-ylmethyl N-tert-butylcarbamate has a molecular weight of 173.21 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl N-tert-butylcarbamate is sourced from PubChem (CID 87453894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).