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

C15H20N2O5 — CID 71463935

IUPACtert-butyl N-[(1S)-2-(4-nitrophenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)[C@@H]1CO1
InChIInChI=1S/C15H20N2O5/c1-15(2,3)22-14(18)16-12(13-9-21-13)8-10-4-6-11(7-5-10)17(19)20/h4-7,12-13H,8-9H2,1-3H3,(H,16,18)/t12-,13-/m0/s1
InChIKeyHTONGEVUVJEIRS-STQMWFEESA-N
MW308.33 g/mol
LogP2.43
Rot. Bonds5

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

tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate (PubChem CID 71463935) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-(4-nitrophenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate
PubChem CID71463935
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Nametert-butyl N-[(1S)-2-(4-nitrophenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)[C@@H]1CO1
InChIInChI=1S/C15H20N2O5/c1-15(2,3)22-14(18)16-12(13-9-21-13)8-10-4-6-11(7-5-10)17(19)20/h4-7,12-13H,8-9H2,1-3H3,(H,16,18)/t12-,13-/m0/s1
InChIKeyHTONGEVUVJEIRS-STQMWFEESA-N
XLogP2.43
TPSA94.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-2-(4-fluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate
CID 91580444
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)-1-[(2S)-oxiran-2-yl]-2-pyridin-4-ylethyl]carbamate
CID 10587696
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid
CID 14769462
1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propyl]cyclopropane-1-carboxylic acid
CID 121317806
tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate
CID 89063581
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 14365062
tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]carbamate
CID 118357131

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate (CID 71463935) is tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)[C@@H]1CO1.
What is the InChIKey of tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate?
The InChIKey is HTONGEVUVJEIRS-STQMWFEESA-N. The full InChI is InChI=1S/C15H20N2O5/c1-15(2,3)22-14(18)16-12(13-9-21-13)8-10-4-6-11(7-5-10)17(19)20/h4-7,12-13H,8-9H2,1-3H3,(H,16,18)/t12-,13-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate?
tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate has a molecular weight of 308.33 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate is sourced from PubChem (CID 71463935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).