methyl (2R,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxirane-2-carboxylate

C17H23NO5 — CID 11404452

IUPACmethyl (2R,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxirane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H]1[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO5/c1-17(2,3)23-16(20)18-12(10-11-8-6-5-7-9-11)13-14(22-13)15(19)21-4/h5-9,12-14H,10H2,1-4H3,(H,18,20)/t12-,13-,14+/m0/s1
InChIKeyOOFRFUVLUFTOLL-MELADBBJSA-N
MW321.37 g/mol
LogP2.06
Rot. Bonds5

About methyl (2R,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxirane-2-carboxylate

methyl (2R,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxirane-2-carboxylate (PubChem CID 11404452) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is methyl (2R,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxirane-2-carboxylate
PubChem CID11404452
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Namemethyl (2R,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxirane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H]1[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO5/c1-17(2,3)23-16(20)18-12(10-11-8-6-5-7-9-11)13-14(22-13)15(19)21-4/h5-9,12-14H,10H2,1-4H3,(H,18,20)/t12-,13-,14+/m0/s1
InChIKeyOOFRFUVLUFTOLL-MELADBBJSA-N
XLogP2.06
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxirane-2-carboxylate with MolForge

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Related Compounds

methyl 2-[(2R,3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxiran-2-yl]acetate
CID 15195007
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-[(1R)-1-(1,3-dioxolan-2-yl)-2-phenylethyl]carbamate
CID 170874039
2-[(2S,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxiran-2-yl]ethyl acetate
CID 10020730
tert-butyl N-[(1S)-1-[(1R,2S,5S)-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl]-2-phenylethyl]carbamate
CID 100990528
tert-butyl N-[(1S)-1-[(2S)-4-oxoazetidin-2-yl]-2-phenylethyl]carbamate
CID 101130540
tert-butyl N-[(1S)-1-(4-methyl-5-oxo-2H-furan-2-yl)-2-phenylethyl]carbamate
CID 11507971
methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoate
CID 10063801
tert-butyl N-(2-phenyl-1-trimethylsilylethyl)carbamate
CID 22399693
tert-butyl N-[1-[(4E)-4-benzylidene-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
CID 169488047
tert-butyl N-[(1R)-1-(4-oxo-3,7-dihydro-2H-oxepin-2-yl)-2-phenylethyl]carbamate
CID 101251997

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxirane-2-carboxylate?
The IUPAC name of methyl (2R,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxirane-2-carboxylate (CID 11404452) is methyl (2R,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxirane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxirane-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxirane-2-carboxylate is COC(=O)[C@@H]1O[C@H]1[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxirane-2-carboxylate?
The InChIKey is OOFRFUVLUFTOLL-MELADBBJSA-N. The full InChI is InChI=1S/C17H23NO5/c1-17(2,3)23-16(20)18-12(10-11-8-6-5-7-9-11)13-14(22-13)15(19)21-4/h5-9,12-14H,10H2,1-4H3,(H,18,20)/t12-,13-,14+/m0/s1.
What are the key properties of methyl (2R,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxirane-2-carboxylate?
methyl (2R,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxirane-2-carboxylate has a molecular weight of 321.37 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxirane-2-carboxylate is sourced from PubChem (CID 11404452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).