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

C17H21NO3 — CID 10891499

IUPACmethyl (2E)-2-[(3S,8aR)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\CCC[C@@]2(C)OC[C@H](c3ccccc3)N12
InChIInChI=1S/C17H21NO3/c1-17-10-6-9-14(11-16(19)20-2)18(17)15(12-21-17)13-7-4-3-5-8-13/h3-5,7-8,11,15H,6,9-10,12H2,1-2H3/b14-11+/t15-,17-/m1/s1
InChIKeyLDERMVCUYSNHIB-UCGSKFKCSA-N
MW287.36 g/mol
LogP3.02
Rot. Bonds2

About 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

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 (PubChem CID 10891499) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (2E)-2-[(3S,8aR)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-ylidene]acetate
PubChem CID10891499
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namemethyl (2E)-2-[(3S,8aR)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\CCC[C@@]2(C)OC[C@H](c3ccccc3)N12
InChIInChI=1S/C17H21NO3/c1-17-10-6-9-14(11-16(19)20-2)18(17)15(12-21-17)13-7-4-3-5-8-13/h3-5,7-8,11,15H,6,9-10,12H2,1-2H3/b14-11+/t15-,17-/m1/s1
InChIKeyLDERMVCUYSNHIB-UCGSKFKCSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)/C=C1\CCC[C@@]2(C)OC[C@H](c3ccccc3)N12.
What is the InChIKey of 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?
The InChIKey is LDERMVCUYSNHIB-UCGSKFKCSA-N. The full InChI is InChI=1S/C17H21NO3/c1-17-10-6-9-14(11-16(19)20-2)18(17)15(12-21-17)13-7-4-3-5-8-13/h3-5,7-8,11,15H,6,9-10,12H2,1-2H3/b14-11+/t15-,17-/m1/s1.
What are the key properties of 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?
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 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 (2E)-2-[(3S,8aR)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-ylidene]acetate is sourced from PubChem (CID 10891499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).