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]acetate

C19H25NO4 — CID 15922348

IUPACethyl 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]acetate
SMILESCCOC(=O)C[C@H]1CC(=O)N2[C@H](OC[C@H]2c2ccccc2)[C@H]1CC
InChIInChI=1S/C19H25NO4/c1-3-15-14(11-18(22)23-4-2)10-17(21)20-16(12-24-19(15)20)13-8-6-5-7-9-13/h5-9,14-16,19H,3-4,10-12H2,1-2H3/t14-,15+,16+,19-/m1/s1
InChIKeySPIKRCVKBFGDDG-PASDCYSWSA-N
MW331.41 g/mol
LogP2.91
Rot. Bonds5

About 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]acetate

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]acetate (PubChem CID 15922348) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 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]acetate.

Molecular Properties

Compound Nameethyl 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]acetate
PubChem CID15922348
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nameethyl 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]acetate
SMILESCCOC(=O)C[C@H]1CC(=O)N2[C@H](OC[C@H]2c2ccccc2)[C@H]1CC
InChIInChI=1S/C19H25NO4/c1-3-15-14(11-18(22)23-4-2)10-17(21)20-16(12-24-19(15)20)13-8-6-5-7-9-13/h5-9,14-16,19H,3-4,10-12H2,1-2H3/t14-,15+,16+,19-/m1/s1
InChIKeySPIKRCVKBFGDDG-PASDCYSWSA-N
XLogP2.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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]acetate with MolForge

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Related Compounds

(3R,8aS)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 10856922
(4S)-3-[(3S)-3-methylhexanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 11161687
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
methyl (3S,4R)-5-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-4-methyl-5-oxo-3-propan-2-ylpentanoate
CID 134905072
(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
(1S,2S,6S,9R)-6-phenyl-4,11-dioxa-7-azatricyclo[7.4.0.02,7]tridecane-3,10-dione
CID 10957127
(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

Frequently Asked Questions

What is the IUPAC name of 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]acetate?
The IUPAC name of 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]acetate (CID 15922348) is 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]acetate.
What is the SMILES notation for 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]acetate?
The canonical SMILES for 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]acetate is CCOC(=O)C[C@H]1CC(=O)N2[C@H](OC[C@H]2c2ccccc2)[C@H]1CC.
What is the InChIKey of 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]acetate?
The InChIKey is SPIKRCVKBFGDDG-PASDCYSWSA-N. The full InChI is InChI=1S/C19H25NO4/c1-3-15-14(11-18(22)23-4-2)10-17(21)20-16(12-24-19(15)20)13-8-6-5-7-9-13/h5-9,14-16,19H,3-4,10-12H2,1-2H3/t14-,15+,16+,19-/m1/s1.
What are the key properties of 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]acetate?
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]acetate has a molecular weight of 331.41 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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]acetate is sourced from PubChem (CID 15922348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).