methyl (2E)-2-[(3S,7aR)-7a-methyl-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-ylidene]acetate

C16H19NO3 — CID 11265773

IUPACmethyl (2E)-2-[(3S,7aR)-7a-methyl-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-ylidene]acetate
SMILESCOC(=O)/C=C1\CC[C@@]2(C)OC[C@H](c3ccccc3)N12
InChIInChI=1S/C16H19NO3/c1-16-9-8-13(10-15(18)19-2)17(16)14(11-20-16)12-6-4-3-5-7-12/h3-7,10,14H,8-9,11H2,1-2H3/b13-10+/t14-,16-/m1/s1
InChIKeyLGSWZDCXDWVOSJ-RNTKJRCOSA-N
MW273.33 g/mol
LogP2.63
Rot. Bonds2

About methyl (2E)-2-[(3S,7aR)-7a-methyl-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-ylidene]acetate

methyl (2E)-2-[(3S,7aR)-7a-methyl-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-ylidene]acetate (PubChem CID 11265773) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is methyl (2E)-2-[(3S,7aR)-7a-methyl-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(3S,7aR)-7a-methyl-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-ylidene]acetate
PubChem CID11265773
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Namemethyl (2E)-2-[(3S,7aR)-7a-methyl-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-ylidene]acetate
SMILESCOC(=O)/C=C1\CC[C@@]2(C)OC[C@H](c3ccccc3)N12
InChIInChI=1S/C16H19NO3/c1-16-9-8-13(10-15(18)19-2)17(16)14(11-20-16)12-6-4-3-5-7-12/h3-7,10,14H,8-9,11H2,1-2H3/b13-10+/t14-,16-/m1/s1
InChIKeyLGSWZDCXDWVOSJ-RNTKJRCOSA-N
XLogP2.63
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(3S,7aR)-7a-methyl-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(3S,7aR)-7a-methyl-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-ylidene]acetate (CID 11265773) is methyl (2E)-2-[(3S,7aR)-7a-methyl-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(3S,7aR)-7a-methyl-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(3S,7aR)-7a-methyl-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-ylidene]acetate is COC(=O)/C=C1\CC[C@@]2(C)OC[C@H](c3ccccc3)N12.
What is the InChIKey of methyl (2E)-2-[(3S,7aR)-7a-methyl-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-ylidene]acetate?
The InChIKey is LGSWZDCXDWVOSJ-RNTKJRCOSA-N. The full InChI is InChI=1S/C16H19NO3/c1-16-9-8-13(10-15(18)19-2)17(16)14(11-20-16)12-6-4-3-5-7-12/h3-7,10,14H,8-9,11H2,1-2H3/b13-10+/t14-,16-/m1/s1.
What are the key properties of methyl (2E)-2-[(3S,7aR)-7a-methyl-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-ylidene]acetate?
methyl (2E)-2-[(3S,7aR)-7a-methyl-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-ylidene]acetate has a molecular weight of 273.33 g/mol, XLogP of 2.63, 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,7aR)-7a-methyl-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-ylidene]acetate is sourced from PubChem (CID 11265773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).