1-O-benzyl 2-O-ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate

C19H25NO4 — CID 86597994

IUPAC1-O-benzyl 2-O-ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C19H25NO4/c1-2-23-18(21)17-12-15-10-6-7-11-16(15)20(17)19(22)24-13-14-8-4-3-5-9-14/h3-5,8-9,15-17H,2,6-7,10-13H2,1H3/t15-,16-,17-/m0/s1
InChIKeyICMDJOVTLINBBY-ULQDDVLXSA-N
MW331.41 g/mol
LogP3.52
Rot. Bonds4

About 1-O-benzyl 2-O-ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate

1-O-benzyl 2-O-ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate (PubChem CID 86597994) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 1-O-benzyl 2-O-ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
PubChem CID86597994
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name1-O-benzyl 2-O-ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C19H25NO4/c1-2-23-18(21)17-12-15-10-6-7-11-16(15)20(17)19(22)24-13-14-8-4-3-5-9-14/h3-5,8-9,15-17H,2,6-7,10-13H2,1H3/t15-,16-,17-/m0/s1
InChIKeyICMDJOVTLINBBY-ULQDDVLXSA-N
XLogP3.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
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benzyl 2-(2-bromoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 104700664
benzyl 1-(2-oxopropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 13326441
benzyl (2S,3aS,7aS)-1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
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1-O-[(4-methoxyphenyl)methyl] 2-O-methyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 69195632
2-O-ethyl 1-O-prop-2-enyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 23074782
7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
CID 118353248
benzyl (2R,3aS,7aR)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 59762643
benzyl (2S,3aS,6aS)-2-phenylmethoxycarbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 67831687

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate (CID 86597994) is 1-O-benzyl 2-O-ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate is CCOC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The InChIKey is ICMDJOVTLINBBY-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H25NO4/c1-2-23-18(21)17-12-15-10-6-7-11-16(15)20(17)19(22)24-13-14-8-4-3-5-9-14/h3-5,8-9,15-17H,2,6-7,10-13H2,1H3/t15-,16-,17-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
1-O-benzyl 2-O-ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate has a molecular weight of 331.41 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate is sourced from PubChem (CID 86597994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).