tert-butyl N-[[(2S)-oxiran-2-yl]methyl]carbamate

C8H15NO3 — CID 10080852

IUPACtert-butyl N-[[(2S)-oxiran-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CO1
InChIInChI=1S/C8H15NO3/c1-8(2,3)12-7(10)9-4-6-5-11-6/h6H,4-5H2,1-3H3,(H,9,10)/t6-/m0/s1
InChIKeyZBBGKXNNTNBRBH-LURJTMIESA-N
MW173.21 g/mol
LogP0.91
Rot. Bonds2

About tert-butyl N-[[(2S)-oxiran-2-yl]methyl]carbamate

tert-butyl N-[[(2S)-oxiran-2-yl]methyl]carbamate (PubChem CID 10080852) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-oxiran-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S)-oxiran-2-yl]methyl]carbamate
PubChem CID10080852
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Nametert-butyl N-[[(2S)-oxiran-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CO1
InChIInChI=1S/C8H15NO3/c1-8(2,3)12-7(10)9-4-6-5-11-6/h6H,4-5H2,1-3H3,(H,9,10)/t6-/m0/s1
InChIKeyZBBGKXNNTNBRBH-LURJTMIESA-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 tert-butyl N-[[(2S)-oxiran-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2S)-oxiran-2-yl]methyl]carbamate (CID 10080852) is tert-butyl N-[[(2S)-oxiran-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2S)-oxiran-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2S)-oxiran-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@H]1CO1.
What is the InChIKey of tert-butyl N-[[(2S)-oxiran-2-yl]methyl]carbamate?
The InChIKey is ZBBGKXNNTNBRBH-LURJTMIESA-N. The full InChI is InChI=1S/C8H15NO3/c1-8(2,3)12-7(10)9-4-6-5-11-6/h6H,4-5H2,1-3H3,(H,9,10)/t6-/m0/s1.
What are the key properties of tert-butyl N-[[(2S)-oxiran-2-yl]methyl]carbamate?
tert-butyl N-[[(2S)-oxiran-2-yl]methyl]carbamate 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 tert-butyl N-[[(2S)-oxiran-2-yl]methyl]carbamate is sourced from PubChem (CID 10080852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).