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

C15H21NO3 — CID 57212696

IUPACtert-butyl N-[2-[(2S)-oxiran-2-yl]-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C[C@H]1CO1)c1ccccc1
InChIInChI=1S/C15H21NO3/c1-15(2,3)19-14(17)16-13(9-12-10-18-12)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,16,17)/t12-,13?/m0/s1
InChIKeyDCRHBYABXMPJKO-UEWDXFNNSA-N
MW263.34 g/mol
LogP3.04
Rot. Bonds4

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

tert-butyl N-[2-[(2S)-oxiran-2-yl]-1-phenylethyl]carbamate (PubChem CID 57212696) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is tert-butyl N-[2-[(2S)-oxiran-2-yl]-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2S)-oxiran-2-yl]-1-phenylethyl]carbamate
PubChem CID57212696
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nametert-butyl N-[2-[(2S)-oxiran-2-yl]-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C[C@H]1CO1)c1ccccc1
InChIInChI=1S/C15H21NO3/c1-15(2,3)19-14(17)16-13(9-12-10-18-12)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,16,17)/t12-,13?/m0/s1
InChIKeyDCRHBYABXMPJKO-UEWDXFNNSA-N
XLogP3.04
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.04
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-[2-[(2S)-oxiran-2-yl]-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2S)-oxiran-2-yl]-1-phenylethyl]carbamate (CID 57212696) is tert-butyl N-[2-[(2S)-oxiran-2-yl]-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2S)-oxiran-2-yl]-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2S)-oxiran-2-yl]-1-phenylethyl]carbamate is CC(C)(C)OC(=O)NC(C[C@H]1CO1)c1ccccc1.
What is the InChIKey of tert-butyl N-[2-[(2S)-oxiran-2-yl]-1-phenylethyl]carbamate?
The InChIKey is DCRHBYABXMPJKO-UEWDXFNNSA-N. The full InChI is InChI=1S/C15H21NO3/c1-15(2,3)19-14(17)16-13(9-12-10-18-12)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,16,17)/t12-,13?/m0/s1.
What are the key properties of tert-butyl N-[2-[(2S)-oxiran-2-yl]-1-phenylethyl]carbamate?
tert-butyl N-[2-[(2S)-oxiran-2-yl]-1-phenylethyl]carbamate has a molecular weight of 263.34 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2S)-oxiran-2-yl]-1-phenylethyl]carbamate is sourced from PubChem (CID 57212696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).