tert-butyl N-[(1S)-2-methyl-1-[(2S)-oxiran-2-yl]propyl]carbamate

C11H21NO3 — CID 15248603

IUPACtert-butyl N-[(1S)-2-methyl-1-[(2S)-oxiran-2-yl]propyl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)[C@H]1CO1
InChIInChI=1S/C11H21NO3/c1-7(2)9(8-6-14-8)12-10(13)15-11(3,4)5/h7-9H,6H2,1-5H3,(H,12,13)/t8-,9+/m1/s1
InChIKeyXEANBMDEHAYTRY-BDAKNGLRSA-N
MW215.29 g/mol
LogP1.93
Rot. Bonds3

About tert-butyl N-[(1S)-2-methyl-1-[(2S)-oxiran-2-yl]propyl]carbamate

tert-butyl N-[(1S)-2-methyl-1-[(2S)-oxiran-2-yl]propyl]carbamate (PubChem CID 15248603) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-methyl-1-[(2S)-oxiran-2-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-methyl-1-[(2S)-oxiran-2-yl]propyl]carbamate
PubChem CID15248603
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Nametert-butyl N-[(1S)-2-methyl-1-[(2S)-oxiran-2-yl]propyl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)[C@H]1CO1
InChIInChI=1S/C11H21NO3/c1-7(2)9(8-6-14-8)12-10(13)15-11(3,4)5/h7-9H,6H2,1-5H3,(H,12,13)/t8-,9+/m1/s1
InChIKeyXEANBMDEHAYTRY-BDAKNGLRSA-N
XLogP1.93
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S)-2-methyl-1-[(2S)-oxiran-2-yl]propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-methyl-1-[(2S)-oxiran-2-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-methyl-1-[(2S)-oxiran-2-yl]propyl]carbamate (CID 15248603) is tert-butyl N-[(1S)-2-methyl-1-[(2S)-oxiran-2-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-methyl-1-[(2S)-oxiran-2-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-methyl-1-[(2S)-oxiran-2-yl]propyl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)[C@H]1CO1.
What is the InChIKey of tert-butyl N-[(1S)-2-methyl-1-[(2S)-oxiran-2-yl]propyl]carbamate?
The InChIKey is XEANBMDEHAYTRY-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H21NO3/c1-7(2)9(8-6-14-8)12-10(13)15-11(3,4)5/h7-9H,6H2,1-5H3,(H,12,13)/t8-,9+/m1/s1.
What are the key properties of tert-butyl N-[(1S)-2-methyl-1-[(2S)-oxiran-2-yl]propyl]carbamate?
tert-butyl N-[(1S)-2-methyl-1-[(2S)-oxiran-2-yl]propyl]carbamate has a molecular weight of 215.29 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-methyl-1-[(2S)-oxiran-2-yl]propyl]carbamate is sourced from PubChem (CID 15248603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).