tert-butyl (2S,3aS,4R,7aS)-4-acetyloxy-2-ethenyl-2,3,3a,4,5,7a-hexahydroindole-1-carboxylate

C17H25NO4 — CID 11580372

IUPACtert-butyl (2S,3aS,4R,7aS)-4-acetyloxy-2-ethenyl-2,3,3a,4,5,7a-hexahydroindole-1-carboxylate
SMILESC=C[C@@H]1C[C@@H]2[C@H](OC(C)=O)CC=C[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO4/c1-6-12-10-13-14(8-7-9-15(13)21-11(2)19)18(12)16(20)22-17(3,4)5/h6-8,12-15H,1,9-10H2,2-5H3/t12-,13+,14+,15-/m1/s1
InChIKeyUAFVYGMAVAADAK-CBBWQLFWSA-N
MW307.39 g/mol
LogP3.06
Rot. Bonds2

About tert-butyl (2S,3aS,4R,7aS)-4-acetyloxy-2-ethenyl-2,3,3a,4,5,7a-hexahydroindole-1-carboxylate

tert-butyl (2S,3aS,4R,7aS)-4-acetyloxy-2-ethenyl-2,3,3a,4,5,7a-hexahydroindole-1-carboxylate (PubChem CID 11580372) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl (2S,3aS,4R,7aS)-4-acetyloxy-2-ethenyl-2,3,3a,4,5,7a-hexahydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3aS,4R,7aS)-4-acetyloxy-2-ethenyl-2,3,3a,4,5,7a-hexahydroindole-1-carboxylate
PubChem CID11580372
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Nametert-butyl (2S,3aS,4R,7aS)-4-acetyloxy-2-ethenyl-2,3,3a,4,5,7a-hexahydroindole-1-carboxylate
SMILESC=C[C@@H]1C[C@@H]2[C@H](OC(C)=O)CC=C[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO4/c1-6-12-10-13-14(8-7-9-15(13)21-11(2)19)18(12)16(20)22-17(3,4)5/h6-8,12-15H,1,9-10H2,2-5H3/t12-,13+,14+,15-/m1/s1
InChIKeyUAFVYGMAVAADAK-CBBWQLFWSA-N
XLogP3.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3aS,4R,7aS)-4-acetyloxy-2-ethenyl-2,3,3a,4,5,7a-hexahydroindole-1-carboxylate?
The IUPAC name of tert-butyl (2S,3aS,4R,7aS)-4-acetyloxy-2-ethenyl-2,3,3a,4,5,7a-hexahydroindole-1-carboxylate (CID 11580372) is tert-butyl (2S,3aS,4R,7aS)-4-acetyloxy-2-ethenyl-2,3,3a,4,5,7a-hexahydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3aS,4R,7aS)-4-acetyloxy-2-ethenyl-2,3,3a,4,5,7a-hexahydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3aS,4R,7aS)-4-acetyloxy-2-ethenyl-2,3,3a,4,5,7a-hexahydroindole-1-carboxylate is C=C[C@@H]1C[C@@H]2[C@H](OC(C)=O)CC=C[C@@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3aS,4R,7aS)-4-acetyloxy-2-ethenyl-2,3,3a,4,5,7a-hexahydroindole-1-carboxylate?
The InChIKey is UAFVYGMAVAADAK-CBBWQLFWSA-N. The full InChI is InChI=1S/C17H25NO4/c1-6-12-10-13-14(8-7-9-15(13)21-11(2)19)18(12)16(20)22-17(3,4)5/h6-8,12-15H,1,9-10H2,2-5H3/t12-,13+,14+,15-/m1/s1.
What are the key properties of tert-butyl (2S,3aS,4R,7aS)-4-acetyloxy-2-ethenyl-2,3,3a,4,5,7a-hexahydroindole-1-carboxylate?
tert-butyl (2S,3aS,4R,7aS)-4-acetyloxy-2-ethenyl-2,3,3a,4,5,7a-hexahydroindole-1-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3aS,4R,7aS)-4-acetyloxy-2-ethenyl-2,3,3a,4,5,7a-hexahydroindole-1-carboxylate is sourced from PubChem (CID 11580372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).