methyl 2-[(3S,8aS)-3-phenyl-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-8a-yl]acetate

C16H21NO3 — CID 101258458

IUPACmethyl 2-[(3S,8aS)-3-phenyl-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-8a-yl]acetate
SMILESCOC(=O)C[C@@]12CCCCN1[C@@H](c1ccccc1)CO2
InChIInChI=1S/C16H21NO3/c1-19-15(18)11-16-9-5-6-10-17(16)14(12-20-16)13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-12H2,1H3/t14-,16+/m1/s1
InChIKeyWVWIKNAFBCTJRD-ZBFHGGJFSA-N
MW275.35 g/mol
LogP2.50
Rot. Bonds3

About methyl 2-[(3S,8aS)-3-phenyl-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-8a-yl]acetate

methyl 2-[(3S,8aS)-3-phenyl-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-8a-yl]acetate (PubChem CID 101258458) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl 2-[(3S,8aS)-3-phenyl-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-8a-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,8aS)-3-phenyl-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-8a-yl]acetate
PubChem CID101258458
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl 2-[(3S,8aS)-3-phenyl-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-8a-yl]acetate
SMILESCOC(=O)C[C@@]12CCCCN1[C@@H](c1ccccc1)CO2
InChIInChI=1S/C16H21NO3/c1-19-15(18)11-16-9-5-6-10-17(16)14(12-20-16)13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-12H2,1H3/t14-,16+/m1/s1
InChIKeyWVWIKNAFBCTJRD-ZBFHGGJFSA-N
XLogP2.50
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(3S,8aS)-3-phenyl-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-8a-yl]acetate with MolForge

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Related Compounds

(1,1-Dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-pyrrolidin-1-ylpropanoate
CID 24988273
(1-Methylpiperidin-4-yl) 2-phenyl-2-pyrrolidin-1-ylpropanoate
CID 57400423
Butaverine
CID 189889
(1S,4S,8R,8aR)-1,4-dibenzyl-8-[(1E)-buta-1,3-dienyl]-7-methylidene-4,6,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-one
CID 24066948
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
ethyl 2-[(2S)-1-[(1R)-1-phenylethyl]piperidin-2-yl]acetate
CID 11391717
Methyl 3-morpholin-4-YL-3-phenyl-propanoate
CID 418841
Methyl 3-morpholin-4-yl-3-phenylpropanoate;hydrochloride
CID 24190351
Dimethyl 2-(morpholino(phenyl)methyl)malonate
CID 600534
Ethyl 3-phenyl-3-(piperidin-1-YL)propanoate
CID 417258
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,8aS)-3-phenyl-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-8a-yl]acetate?
The IUPAC name of methyl 2-[(3S,8aS)-3-phenyl-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-8a-yl]acetate (CID 101258458) is methyl 2-[(3S,8aS)-3-phenyl-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-8a-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,8aS)-3-phenyl-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-8a-yl]acetate?
The canonical SMILES for methyl 2-[(3S,8aS)-3-phenyl-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-8a-yl]acetate is COC(=O)C[C@@]12CCCCN1[C@@H](c1ccccc1)CO2.
What is the InChIKey of methyl 2-[(3S,8aS)-3-phenyl-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-8a-yl]acetate?
The InChIKey is WVWIKNAFBCTJRD-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H21NO3/c1-19-15(18)11-16-9-5-6-10-17(16)14(12-20-16)13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-12H2,1H3/t14-,16+/m1/s1.
What are the key properties of methyl 2-[(3S,8aS)-3-phenyl-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-8a-yl]acetate?
methyl 2-[(3S,8aS)-3-phenyl-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-8a-yl]acetate has a molecular weight of 275.35 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,8aS)-3-phenyl-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-8a-yl]acetate is sourced from PubChem (CID 101258458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).