methyl (3S,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-8-carboxylate

C15H17NO4 — CID 101250290

IUPACmethyl (3S,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-8-carboxylate
SMILESCOC(=O)[C@H]1CCC(=O)N2[C@@H](c3ccccc3)CO[C@H]12
InChIInChI=1S/C15H17NO4/c1-19-15(18)11-7-8-13(17)16-12(9-20-14(11)16)10-5-3-2-4-6-10/h2-6,11-12,14H,7-9H2,1H3/t11-,12+,14+/m0/s1
InChIKeyZKBPDBUZXKNVBE-OUCADQQQSA-N
MW275.30 g/mol
LogP1.50
Rot. Bonds2

About methyl (3S,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-8-carboxylate

methyl (3S,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-8-carboxylate (PubChem CID 101250290) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is methyl (3S,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-8-carboxylate.

Molecular Properties

Compound Namemethyl (3S,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-8-carboxylate
PubChem CID101250290
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namemethyl (3S,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-8-carboxylate
SMILESCOC(=O)[C@H]1CCC(=O)N2[C@@H](c3ccccc3)CO[C@H]12
InChIInChI=1S/C15H17NO4/c1-19-15(18)11-7-8-13(17)16-12(9-20-14(11)16)10-5-3-2-4-6-10/h2-6,11-12,14H,7-9H2,1H3/t11-,12+,14+/m0/s1
InChIKeyZKBPDBUZXKNVBE-OUCADQQQSA-N
XLogP1.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3S,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-8-carboxylate with MolForge

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Related Compounds

methyl (4R,9aS)-1,6-dioxo-4-phenyl-3,4,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazine-9-carboxylate
CID 68650745
methyl (4R)-1,6-dioxo-4-phenyl-3,4,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazine-9-carboxylate
CID 68650748
[(3R,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-8-yl] acetate
CID 101425411
(3R,8R)-3,8-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 58592944
(3S,7S,7aR)-7-methyl-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
CID 10443341
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
methyl (5R,10S)-2,7-dioxo-5-phenyl-5,8,9,10-tetrahydro-4H-pyrido[1,2-d][1,4]oxazepine-10-carboxylate
CID 102279572
dimethyl (1S,2S,3R)-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohex-4-ene-1,2-dicarboxylate
CID 101273234
dimethyl (1R,2R,3R)-3-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]cyclohex-4-ene-1,2-dicarboxylate
CID 11211072
methyl 1-oxido-4-phenylpiperidine-3-carboxylate
CID 87687004
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
methyl (2R,3S)-1-cyclopropyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidine-3-carboxylate
CID 124709192

Frequently Asked Questions

What is the IUPAC name of methyl (3S,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-8-carboxylate?
The IUPAC name of methyl (3S,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-8-carboxylate (CID 101250290) is methyl (3S,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-8-carboxylate.
What is the SMILES notation for methyl (3S,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-8-carboxylate?
The canonical SMILES for methyl (3S,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-8-carboxylate is COC(=O)[C@H]1CCC(=O)N2[C@@H](c3ccccc3)CO[C@H]12.
What is the InChIKey of methyl (3S,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-8-carboxylate?
The InChIKey is ZKBPDBUZXKNVBE-OUCADQQQSA-N. The full InChI is InChI=1S/C15H17NO4/c1-19-15(18)11-7-8-13(17)16-12(9-20-14(11)16)10-5-3-2-4-6-10/h2-6,11-12,14H,7-9H2,1H3/t11-,12+,14+/m0/s1.
What are the key properties of methyl (3S,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-8-carboxylate?
methyl (3S,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-8-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-8-carboxylate is sourced from PubChem (CID 101250290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).