methyl (E)-6-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]hex-2-en-5-ynoate

C16H15NO4 — CID 139254687

IUPACmethyl (E)-6-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]hex-2-en-5-ynoate
SMILESCOC(=O)/C=C/CC#CN1C(=O)OC[C@H]1c1ccccc1
InChIInChI=1S/C16H15NO4/c1-20-15(18)10-6-3-7-11-17-14(12-21-16(17)19)13-8-4-2-5-9-13/h2,4-6,8-10,14H,3,12H2,1H3/b10-6+/t14-/m0/s1
InChIKeyBCJHFSBARXJMEX-XYYIANASSA-N
MW285.30 g/mol
LogP2.26
Rot. Bonds3

About methyl (E)-6-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]hex-2-en-5-ynoate

methyl (E)-6-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]hex-2-en-5-ynoate (PubChem CID 139254687) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is methyl (E)-6-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]hex-2-en-5-ynoate.

Molecular Properties

Compound Namemethyl (E)-6-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]hex-2-en-5-ynoate
PubChem CID139254687
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Namemethyl (E)-6-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]hex-2-en-5-ynoate
SMILESCOC(=O)/C=C/CC#CN1C(=O)OC[C@H]1c1ccccc1
InChIInChI=1S/C16H15NO4/c1-20-15(18)10-6-3-7-11-17-14(12-21-16(17)19)13-8-4-2-5-9-13/h2,4-6,8-10,14H,3,12H2,1H3/b10-6+/t14-/m0/s1
InChIKeyBCJHFSBARXJMEX-XYYIANASSA-N
XLogP2.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]hex-2-en-5-ynoate?
The IUPAC name of methyl (E)-6-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]hex-2-en-5-ynoate (CID 139254687) is methyl (E)-6-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]hex-2-en-5-ynoate.
What is the SMILES notation for methyl (E)-6-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]hex-2-en-5-ynoate?
The canonical SMILES for methyl (E)-6-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]hex-2-en-5-ynoate is COC(=O)/C=C/CC#CN1C(=O)OC[C@H]1c1ccccc1.
What is the InChIKey of methyl (E)-6-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]hex-2-en-5-ynoate?
The InChIKey is BCJHFSBARXJMEX-XYYIANASSA-N. The full InChI is InChI=1S/C16H15NO4/c1-20-15(18)10-6-3-7-11-17-14(12-21-16(17)19)13-8-4-2-5-9-13/h2,4-6,8-10,14H,3,12H2,1H3/b10-6+/t14-/m0/s1.
What are the key properties of methyl (E)-6-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]hex-2-en-5-ynoate?
methyl (E)-6-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]hex-2-en-5-ynoate has a molecular weight of 285.30 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]hex-2-en-5-ynoate is sourced from PubChem (CID 139254687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).