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

C30H42N2O6 — CID 160649461

IUPACtert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H]1CO1.CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)[C@H]1CO1
InChIInChI=1S/2C15H21NO3/c2*1-15(2,3)19-14(17)16-12(13-10-18-13)9-11-7-5-4-6-8-11/h2*4-8,12-13H,9-10H2,1-3H3,(H,16,17)/t2*12-,13-/m10/s1
InChIKeyRKFMSCBZIRRMAJ-YLNBRXHZSA-N
MW526.67 g/mol
LogP5.04
Rot. Bonds8

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

tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate (PubChem CID 160649461) has the molecular formula C30H42N2O6 and a molecular weight of 526.67 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
PubChem CID160649461
Molecular FormulaC30H42N2O6
Molecular Weight526.67 g/mol
Exact Mass526.30
IUPAC Nametert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H]1CO1.CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)[C@H]1CO1
InChIInChI=1S/2C15H21NO3/c2*1-15(2,3)19-14(17)16-12(13-10-18-13)9-11-7-5-4-6-8-11/h2*4-8,12-13H,9-10H2,1-3H3,(H,16,17)/t2*12-,13-/m10/s1
InChIKeyRKFMSCBZIRRMAJ-YLNBRXHZSA-N
XLogP5.04
TPSA101.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.67
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate (CID 160649461) is tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H]1CO1.CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)[C@H]1CO1.
What is the InChIKey of tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate?
The InChIKey is RKFMSCBZIRRMAJ-YLNBRXHZSA-N. The full InChI is InChI=1S/2C15H21NO3/c2*1-15(2,3)19-14(17)16-12(13-10-18-13)9-11-7-5-4-6-8-11/h2*4-8,12-13H,9-10H2,1-3H3,(H,16,17)/t2*12-,13-/m10/s1.
What are the key properties of tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate?
tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate has a molecular weight of 526.67 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate is sourced from PubChem (CID 160649461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).