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

C17H21NO3 — CID 11716192

IUPACmethyl (3S,8aR)-5,8a-dimethyl-3-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
SMILESCOC(=O)C1=C(C)N2[C@@H](c3ccccc3)CO[C@]2(C)CC1
InChIInChI=1S/C17H21NO3/c1-12-14(16(19)20-3)9-10-17(2)18(12)15(11-21-17)13-7-5-4-6-8-13/h4-8,15H,9-11H2,1-3H3/t15-,17-/m1/s1
InChIKeyVKQOLVFWVNDPEU-NVXWUHKLSA-N
MW287.36 g/mol
LogP3.02
Rot. Bonds2

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

methyl (3S,8aR)-5,8a-dimethyl-3-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate (PubChem CID 11716192) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl (3S,8aR)-5,8a-dimethyl-3-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl (3S,8aR)-5,8a-dimethyl-3-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
PubChem CID11716192
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namemethyl (3S,8aR)-5,8a-dimethyl-3-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
SMILESCOC(=O)C1=C(C)N2[C@@H](c3ccccc3)CO[C@]2(C)CC1
InChIInChI=1S/C17H21NO3/c1-12-14(16(19)20-3)9-10-17(2)18(12)15(11-21-17)13-7-5-4-6-8-13/h4-8,15H,9-11H2,1-3H3/t15-,17-/m1/s1
InChIKeyVKQOLVFWVNDPEU-NVXWUHKLSA-N
XLogP3.02
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

Methyl 5-methyl-7-phenyl-2,3,8,8a-tetrahydro-7H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
CID 375830
methyl (2E)-2-[(3S,8aR)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-ylidene]acetate
CID 10891499
1-[(3S,8aR)-5,8a-dimethyl-3-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]ethanone
CID 11594232
1-[(3S,8aR)-5-methyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-6-yl]ethanone
CID 101375980
methyl (2E)-2-[(3S,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-ylidene]acetate
CID 101748098
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
methyl (3S)-5-methyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
CID 134974116
ethyl (3S)-5-(2-ethoxy-2-oxoethyl)-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
CID 134974149
ethyl 1-benzyl-2-ethoxy-6-methyl-3,4-dihydro-2H-pyridine-5-carboxylate
CID 135005208
diethyl (1S,4R)-4-methyl-3,7-diphenyl-11-oxa-8-azatricyclo[6.3.0.01,4]undeca-2,6-diene-2,6-dicarboxylate
CID 139096130
6-O-ethyl 1-O,3-O-dimethyl (1S,3S,8aS)-3-methyl-5-phenyl-2,7,8,8a-tetrahydro-1H-indolizine-1,3,6-tricarboxylate
CID 100932198
methyl (7R,8aS)-5-methyl-7-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
CID 10564179

Frequently Asked Questions

What is the IUPAC name of methyl (3S,8aR)-5,8a-dimethyl-3-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate?
The IUPAC name of methyl (3S,8aR)-5,8a-dimethyl-3-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate (CID 11716192) is methyl (3S,8aR)-5,8a-dimethyl-3-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate.
What is the SMILES notation for methyl (3S,8aR)-5,8a-dimethyl-3-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate?
The canonical SMILES for methyl (3S,8aR)-5,8a-dimethyl-3-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate is COC(=O)C1=C(C)N2[C@@H](c3ccccc3)CO[C@]2(C)CC1.
What is the InChIKey of methyl (3S,8aR)-5,8a-dimethyl-3-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate?
The InChIKey is VKQOLVFWVNDPEU-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H21NO3/c1-12-14(16(19)20-3)9-10-17(2)18(12)15(11-21-17)13-7-5-4-6-8-13/h4-8,15H,9-11H2,1-3H3/t15-,17-/m1/s1.
What are the key properties of methyl (3S,8aR)-5,8a-dimethyl-3-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate?
methyl (3S,8aR)-5,8a-dimethyl-3-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,8aR)-5,8a-dimethyl-3-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 11716192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).