ethyl 2-[(3R,7R,8aS)-8a-methyl-5-oxo-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-7-yl]acetate

C18H23NO4 — CID 102024519

IUPACethyl 2-[(3R,7R,8aS)-8a-methyl-5-oxo-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-7-yl]acetate
SMILESCCOC(=O)C[C@H]1CC(=O)N2[C@H](c3ccccc3)CO[C@@]2(C)C1
InChIInChI=1S/C18H23NO4/c1-3-22-17(21)10-13-9-16(20)19-15(12-23-18(19,2)11-13)14-7-5-4-6-8-14/h4-8,13,15H,3,9-12H2,1-2H3/t13-,15+,18+/m1/s1
InChIKeyICRWVPAOGGKBDI-XUWXXGDYSA-N
MW317.39 g/mol
LogP2.67
Rot. Bonds4

About ethyl 2-[(3R,7R,8aS)-8a-methyl-5-oxo-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-7-yl]acetate

ethyl 2-[(3R,7R,8aS)-8a-methyl-5-oxo-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-7-yl]acetate (PubChem CID 102024519) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is ethyl 2-[(3R,7R,8aS)-8a-methyl-5-oxo-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R,7R,8aS)-8a-methyl-5-oxo-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-7-yl]acetate
PubChem CID102024519
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Nameethyl 2-[(3R,7R,8aS)-8a-methyl-5-oxo-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-7-yl]acetate
SMILESCCOC(=O)C[C@H]1CC(=O)N2[C@H](c3ccccc3)CO[C@@]2(C)C1
InChIInChI=1S/C18H23NO4/c1-3-22-17(21)10-13-9-16(20)19-15(12-23-18(19,2)11-13)14-7-5-4-6-8-14/h4-8,13,15H,3,9-12H2,1-2H3/t13-,15+,18+/m1/s1
InChIKeyICRWVPAOGGKBDI-XUWXXGDYSA-N
XLogP2.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(3R,7R,8aS)-8a-methyl-5-oxo-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-7-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(3R,8aS)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 10856922
methyl (3R,5aR,9aS,10aS)-7,8-dimethyl-5-oxo-3-phenyl-3,6,9,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate
CID 11210462
methyl (3R,5aS,9aR,10aR)-7,8-dimethyl-5-oxo-3-phenyl-3,6,9,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate
CID 101255112
(S)-Methyl 5-oxo-5-(2-oxo-4-phenyloxazolidin-3-yl)pentanoate
CID 42604893
3-Phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 72960908
(3S,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 10632559
methyl (3R,6R,7S,8aS)-5-oxo-3,7-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
CID 10784115
(3R,8R,8aS)-8-ethyl-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 10944698
(3R,8S,8aR)-8-ethyl-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11096869
ethyl 2-[(3R,7R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-7-yl]-1,3-dithiolane-2-carboxylate
CID 11270132
methyl (3S,8R,8aR)-8a-methyl-5-oxo-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-8-carboxylate
CID 11415034
(3R,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11435899

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R,7R,8aS)-8a-methyl-5-oxo-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-7-yl]acetate?
The IUPAC name of ethyl 2-[(3R,7R,8aS)-8a-methyl-5-oxo-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-7-yl]acetate (CID 102024519) is ethyl 2-[(3R,7R,8aS)-8a-methyl-5-oxo-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-7-yl]acetate.
What is the SMILES notation for ethyl 2-[(3R,7R,8aS)-8a-methyl-5-oxo-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-7-yl]acetate?
The canonical SMILES for ethyl 2-[(3R,7R,8aS)-8a-methyl-5-oxo-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-7-yl]acetate is CCOC(=O)C[C@H]1CC(=O)N2[C@H](c3ccccc3)CO[C@@]2(C)C1.
What is the InChIKey of ethyl 2-[(3R,7R,8aS)-8a-methyl-5-oxo-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-7-yl]acetate?
The InChIKey is ICRWVPAOGGKBDI-XUWXXGDYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-3-22-17(21)10-13-9-16(20)19-15(12-23-18(19,2)11-13)14-7-5-4-6-8-14/h4-8,13,15H,3,9-12H2,1-2H3/t13-,15+,18+/m1/s1.
What are the key properties of ethyl 2-[(3R,7R,8aS)-8a-methyl-5-oxo-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-7-yl]acetate?
ethyl 2-[(3R,7R,8aS)-8a-methyl-5-oxo-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-7-yl]acetate has a molecular weight of 317.39 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R,7R,8aS)-8a-methyl-5-oxo-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-7-yl]acetate is sourced from PubChem (CID 102024519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).