methyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-4,5-dihydro-1,3-oxazole-4-carboxylate

C18H24N2O5 — CID 10593839

IUPACmethyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)C1COC([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C18H24N2O5/c1-18(2,3)25-17(22)20-13(10-12-8-6-5-7-9-12)15-19-14(11-24-15)16(21)23-4/h5-9,13-14H,10-11H2,1-4H3,(H,20,22)/t13-,14?/m0/s1
InChIKeySIVOTAVEMYVGFP-LSLKUGRBSA-N
MW348.40 g/mol
LogP2.09
Rot. Bonds5

About methyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-4,5-dihydro-1,3-oxazole-4-carboxylate

methyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 10593839) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is methyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID10593839
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Namemethyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)C1COC([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C18H24N2O5/c1-18(2,3)25-17(22)20-13(10-12-8-6-5-7-9-12)15-19-14(11-24-15)16(21)23-4/h5-9,13-14H,10-11H2,1-4H3,(H,20,22)/t13-,14?/m0/s1
InChIKeySIVOTAVEMYVGFP-LSLKUGRBSA-N
XLogP2.09
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 10593839) is methyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)C1COC([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)=N1.
What is the InChIKey of methyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is SIVOTAVEMYVGFP-LSLKUGRBSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-18(2,3)25-17(22)20-13(10-12-8-6-5-7-9-12)15-19-14(11-24-15)16(21)23-4/h5-9,13-14H,10-11H2,1-4H3,(H,20,22)/t13-,14?/m0/s1.
What are the key properties of methyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 10593839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).