methyl (2R,3S,3aR)-2-[(E)-3-benzoyloxyprop-1-enyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate

C19H23NO5 — CID 102092674

IUPACmethyl (2R,3S,3aR)-2-[(E)-3-benzoyloxyprop-1-enyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2CCCCN2O[C@@H]1/C=C/COC(=O)c1ccccc1
InChIInChI=1S/C19H23NO5/c1-23-19(22)17-15-10-5-6-12-20(15)25-16(17)11-7-13-24-18(21)14-8-3-2-4-9-14/h2-4,7-9,11,15-17H,5-6,10,12-13H2,1H3/b11-7+/t15-,16-,17+/m1/s1
InChIKeyQOJFTZJKFYSVHJ-XCNBPSFOSA-N
MW345.39 g/mol
LogP2.36
Rot. Bonds5

About methyl (2R,3S,3aR)-2-[(E)-3-benzoyloxyprop-1-enyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate

methyl (2R,3S,3aR)-2-[(E)-3-benzoyloxyprop-1-enyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate (PubChem CID 102092674) has the molecular formula C19H23NO5 and a molecular weight of 345.39 g/mol. Its IUPAC name is methyl (2R,3S,3aR)-2-[(E)-3-benzoyloxyprop-1-enyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,3aR)-2-[(E)-3-benzoyloxyprop-1-enyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
PubChem CID102092674
Molecular FormulaC19H23NO5
Molecular Weight345.39 g/mol
Exact Mass345.16
IUPAC Namemethyl (2R,3S,3aR)-2-[(E)-3-benzoyloxyprop-1-enyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2CCCCN2O[C@@H]1/C=C/COC(=O)c1ccccc1
InChIInChI=1S/C19H23NO5/c1-23-19(22)17-15-10-5-6-12-20(15)25-16(17)11-7-13-24-18(21)14-8-3-2-4-9-14/h2-4,7-9,11,15-17H,5-6,10,12-13H2,1H3/b11-7+/t15-,16-,17+/m1/s1
InChIKeyQOJFTZJKFYSVHJ-XCNBPSFOSA-N
XLogP2.36
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2R,3S,3aR)-2-[(E)-3-benzoyloxyprop-1-enyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,3aR)-2-[(E)-3-benzoyloxyprop-1-enyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate?
The IUPAC name of methyl (2R,3S,3aR)-2-[(E)-3-benzoyloxyprop-1-enyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate (CID 102092674) is methyl (2R,3S,3aR)-2-[(E)-3-benzoyloxyprop-1-enyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate.
What is the SMILES notation for methyl (2R,3S,3aR)-2-[(E)-3-benzoyloxyprop-1-enyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate?
The canonical SMILES for methyl (2R,3S,3aR)-2-[(E)-3-benzoyloxyprop-1-enyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate is COC(=O)[C@H]1[C@H]2CCCCN2O[C@@H]1/C=C/COC(=O)c1ccccc1.
What is the InChIKey of methyl (2R,3S,3aR)-2-[(E)-3-benzoyloxyprop-1-enyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate?
The InChIKey is QOJFTZJKFYSVHJ-XCNBPSFOSA-N. The full InChI is InChI=1S/C19H23NO5/c1-23-19(22)17-15-10-5-6-12-20(15)25-16(17)11-7-13-24-18(21)14-8-3-2-4-9-14/h2-4,7-9,11,15-17H,5-6,10,12-13H2,1H3/b11-7+/t15-,16-,17+/m1/s1.
What are the key properties of methyl (2R,3S,3aR)-2-[(E)-3-benzoyloxyprop-1-enyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate?
methyl (2R,3S,3aR)-2-[(E)-3-benzoyloxyprop-1-enyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate has a molecular weight of 345.39 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,3aR)-2-[(E)-3-benzoyloxyprop-1-enyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate is sourced from PubChem (CID 102092674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).