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

C10H19NO3 — CID 91344604

IUPACtert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]propyl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)[C@H]1CO1
InChIInChI=1S/C10H19NO3/c1-5-7(8-6-13-8)11-9(12)14-10(2,3)4/h7-8H,5-6H2,1-4H3,(H,11,12)/t7-,8+/m0/s1
InChIKeyJMQQLHUDQDLZHU-JGVFFNPUSA-N
MW201.27 g/mol
LogP1.69
Rot. Bonds3

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

tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]propyl]carbamate (PubChem CID 91344604) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]propyl]carbamate
PubChem CID91344604
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Nametert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]propyl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)[C@H]1CO1
InChIInChI=1S/C10H19NO3/c1-5-7(8-6-13-8)11-9(12)14-10(2,3)4/h7-8H,5-6H2,1-4H3,(H,11,12)/t7-,8+/m0/s1
InChIKeyJMQQLHUDQDLZHU-JGVFFNPUSA-N
XLogP1.69
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.69
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-[(1S)-1-[(2S)-oxiran-2-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]propyl]carbamate (CID 91344604) is tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]propyl]carbamate is CC[C@H](NC(=O)OC(C)(C)C)[C@H]1CO1.
What is the InChIKey of tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]propyl]carbamate?
The InChIKey is JMQQLHUDQDLZHU-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H19NO3/c1-5-7(8-6-13-8)11-9(12)14-10(2,3)4/h7-8H,5-6H2,1-4H3,(H,11,12)/t7-,8+/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]propyl]carbamate?
tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]propyl]carbamate has a molecular weight of 201.27 g/mol, XLogP of 1.69, 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)-1-[(2S)-oxiran-2-yl]propyl]carbamate is sourced from PubChem (CID 91344604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).