1-O-tert-butyl 3-O-ethyl (2R,3S,3aS,7aS)-2-ethenyl-2,3,3a,4,5,7a-hexahydroindole-1,3-dicarboxylate

C18H27NO4 — CID 11709555

IUPAC1-O-tert-butyl 3-O-ethyl (2R,3S,3aS,7aS)-2-ethenyl-2,3,3a,4,5,7a-hexahydroindole-1,3-dicarboxylate
SMILESC=C[C@@H]1[C@@H](C(=O)OCC)[C@@H]2CCC=C[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO4/c1-6-13-15(16(20)22-7-2)12-10-8-9-11-14(12)19(13)17(21)23-18(3,4)5/h6,9,11-15H,1,7-8,10H2,2-5H3/t12-,13-,14+,15+/m1/s1
InChIKeyNOOMMGHKLLJESW-KBXIAJHMSA-N
MW321.42 g/mol
LogP3.31
Rot. Bonds3

About 1-O-tert-butyl 3-O-ethyl (2R,3S,3aS,7aS)-2-ethenyl-2,3,3a,4,5,7a-hexahydroindole-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl (2R,3S,3aS,7aS)-2-ethenyl-2,3,3a,4,5,7a-hexahydroindole-1,3-dicarboxylate (PubChem CID 11709555) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (2R,3S,3aS,7aS)-2-ethenyl-2,3,3a,4,5,7a-hexahydroindole-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl (2R,3S,3aS,7aS)-2-ethenyl-2,3,3a,4,5,7a-hexahydroindole-1,3-dicarboxylate
PubChem CID11709555
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name1-O-tert-butyl 3-O-ethyl (2R,3S,3aS,7aS)-2-ethenyl-2,3,3a,4,5,7a-hexahydroindole-1,3-dicarboxylate
SMILESC=C[C@@H]1[C@@H](C(=O)OCC)[C@@H]2CCC=C[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO4/c1-6-13-15(16(20)22-7-2)12-10-8-9-11-14(12)19(13)17(21)23-18(3,4)5/h6,9,11-15H,1,7-8,10H2,2-5H3/t12-,13-,14+,15+/m1/s1
InChIKeyNOOMMGHKLLJESW-KBXIAJHMSA-N
XLogP3.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 3-O-ethyl (2R,3S,3aS,7aS)-2-ethenyl-2,3,3a,4,5,7a-hexahydroindole-1,3-dicarboxylate with MolForge

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Related Compounds

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Butyl 6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoate
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Tert-butyl 4-(2-ethoxy-2-oxoethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl (2R,3S,3aS,7aS)-2-ethenyl-2,3,3a,4,5,7a-hexahydroindole-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl (2R,3S,3aS,7aS)-2-ethenyl-2,3,3a,4,5,7a-hexahydroindole-1,3-dicarboxylate (CID 11709555) is 1-O-tert-butyl 3-O-ethyl (2R,3S,3aS,7aS)-2-ethenyl-2,3,3a,4,5,7a-hexahydroindole-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (2R,3S,3aS,7aS)-2-ethenyl-2,3,3a,4,5,7a-hexahydroindole-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (2R,3S,3aS,7aS)-2-ethenyl-2,3,3a,4,5,7a-hexahydroindole-1,3-dicarboxylate is C=C[C@@H]1[C@@H](C(=O)OCC)[C@@H]2CCC=C[C@@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (2R,3S,3aS,7aS)-2-ethenyl-2,3,3a,4,5,7a-hexahydroindole-1,3-dicarboxylate?
The InChIKey is NOOMMGHKLLJESW-KBXIAJHMSA-N. The full InChI is InChI=1S/C18H27NO4/c1-6-13-15(16(20)22-7-2)12-10-8-9-11-14(12)19(13)17(21)23-18(3,4)5/h6,9,11-15H,1,7-8,10H2,2-5H3/t12-,13-,14+,15+/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (2R,3S,3aS,7aS)-2-ethenyl-2,3,3a,4,5,7a-hexahydroindole-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl (2R,3S,3aS,7aS)-2-ethenyl-2,3,3a,4,5,7a-hexahydroindole-1,3-dicarboxylate has a molecular weight of 321.42 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl (2R,3S,3aS,7aS)-2-ethenyl-2,3,3a,4,5,7a-hexahydroindole-1,3-dicarboxylate is sourced from PubChem (CID 11709555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).