methyl (E)-3-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]prop-2-enoate

C13H13NO3 — CID 10561491

IUPACmethyl (E)-3-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@H]1COC(c2ccccc2)=N1
InChIInChI=1S/C13H13NO3/c1-16-12(15)8-7-11-9-17-13(14-11)10-5-3-2-4-6-10/h2-8,11H,9H2,1H3/b8-7+/t11-/m0/s1
InChIKeyLMBSYLYEDXHVEX-AEZGRPFRSA-N
MW231.25 g/mol
LogP1.56
Rot. Bonds3

About methyl (E)-3-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]prop-2-enoate

methyl (E)-3-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]prop-2-enoate (PubChem CID 10561491) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl (E)-3-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]prop-2-enoate
PubChem CID10561491
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Namemethyl (E)-3-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@H]1COC(c2ccccc2)=N1
InChIInChI=1S/C13H13NO3/c1-16-12(15)8-7-11-9-17-13(14-11)10-5-3-2-4-6-10/h2-8,11H,9H2,1H3/b8-7+/t11-/m0/s1
InChIKeyLMBSYLYEDXHVEX-AEZGRPFRSA-N
XLogP1.56
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]prop-2-enoate (CID 10561491) is methyl (E)-3-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]prop-2-enoate is COC(=O)/C=C/[C@H]1COC(c2ccccc2)=N1.
What is the InChIKey of methyl (E)-3-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]prop-2-enoate?
The InChIKey is LMBSYLYEDXHVEX-AEZGRPFRSA-N. The full InChI is InChI=1S/C13H13NO3/c1-16-12(15)8-7-11-9-17-13(14-11)10-5-3-2-4-6-10/h2-8,11H,9H2,1H3/b8-7+/t11-/m0/s1.
What are the key properties of methyl (E)-3-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]prop-2-enoate?
methyl (E)-3-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]prop-2-enoate has a molecular weight of 231.25 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]prop-2-enoate is sourced from PubChem (CID 10561491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).