tert-butyl N-[(1S)-2-(4-fluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate

C15H20FNO3 — CID 91580444

IUPACtert-butyl N-[(1S)-2-(4-fluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(F)cc1)C1CO1
InChIInChI=1S/C15H20FNO3/c1-15(2,3)20-14(18)17-12(13-9-19-13)8-10-4-6-11(16)7-5-10/h4-7,12-13H,8-9H2,1-3H3,(H,17,18)/t12-,13?/m0/s1
InChIKeyVSIHEEMWQQOOKN-UEWDXFNNSA-N
MW281.33 g/mol
LogP2.66
Rot. Bonds4

About tert-butyl N-[(1S)-2-(4-fluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate

tert-butyl N-[(1S)-2-(4-fluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate (PubChem CID 91580444) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-(4-fluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-(4-fluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate
PubChem CID91580444
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Nametert-butyl N-[(1S)-2-(4-fluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(F)cc1)C1CO1
InChIInChI=1S/C15H20FNO3/c1-15(2,3)20-14(18)17-12(13-9-19-13)8-10-4-6-11(16)7-5-10/h4-7,12-13H,8-9H2,1-3H3,(H,17,18)/t12-,13?/m0/s1
InChIKeyVSIHEEMWQQOOKN-UEWDXFNNSA-N
XLogP2.66
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.66
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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Related Compounds

tert-butyl N-[2-(4-fluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate
CID 18975740
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
tert-butyl N-[1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 53216973
tert-butyl N-[2-(4-carbamoylphenyl)-1-(oxiran-2-yl)ethyl]carbamate
CID 53398478
tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate
CID 89063581
tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-pyridin-4-ylethyl]carbamate
CID 10587696
tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate
CID 71463935
tert-butyl N-[(1R)-1-[(2R)-5-bromo-4-oxo-2,3-dihydropyran-2-yl]-2-(4-fluorophenyl)ethyl]carbamate
CID 101246949
tert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate
CID 58909332
tert-butyl N-[(1S)-2-(3-fluoro-5-phenylmethoxyphenyl)-1-(oxiran-2-yl)ethyl]carbamate
CID 91566778
tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(3-prop-2-enylphenyl)ethyl]carbamate
CID 71726823
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-(4-fluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-(4-fluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate (CID 91580444) is tert-butyl N-[(1S)-2-(4-fluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-(4-fluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-(4-fluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(F)cc1)C1CO1.
What is the InChIKey of tert-butyl N-[(1S)-2-(4-fluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate?
The InChIKey is VSIHEEMWQQOOKN-UEWDXFNNSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-15(2,3)20-14(18)17-12(13-9-19-13)8-10-4-6-11(16)7-5-10/h4-7,12-13H,8-9H2,1-3H3,(H,17,18)/t12-,13?/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-(4-fluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate?
tert-butyl N-[(1S)-2-(4-fluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate has a molecular weight of 281.33 g/mol, XLogP of 2.66, 4 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-(4-fluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate is sourced from PubChem (CID 91580444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).