1-O-benzyl 2-O-ethyl (2R,3aR,7aR)-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate

C19H23NO5 — CID 134952030

IUPAC1-O-benzyl 2-O-ethyl (2R,3aR,7aR)-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]2CC(=O)CC[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C19H23NO5/c1-2-24-18(22)17-11-14-10-15(21)8-9-16(14)20(17)19(23)25-12-13-6-4-3-5-7-13/h3-7,14,16-17H,2,8-12H2,1H3/t14-,16+,17+/m0/s1
InChIKeyAAJAJRQPGJOBLC-USXIJHARSA-N
MW345.39 g/mol
LogP2.70
Rot. Bonds4

About 1-O-benzyl 2-O-ethyl (2R,3aR,7aR)-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate

1-O-benzyl 2-O-ethyl (2R,3aR,7aR)-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate (PubChem CID 134952030) has the molecular formula C19H23NO5 and a molecular weight of 345.39 g/mol. Its IUPAC name is 1-O-benzyl 2-O-ethyl (2R,3aR,7aR)-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-ethyl (2R,3aR,7aR)-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate
PubChem CID134952030
Molecular FormulaC19H23NO5
Molecular Weight345.39 g/mol
Exact Mass345.16
IUPAC Name1-O-benzyl 2-O-ethyl (2R,3aR,7aR)-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]2CC(=O)CC[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C19H23NO5/c1-2-24-18(22)17-11-14-10-15(21)8-9-16(14)20(17)19(23)25-12-13-6-4-3-5-7-13/h3-7,14,16-17H,2,8-12H2,1H3/t14-,16+,17+/m0/s1
InChIKeyAAJAJRQPGJOBLC-USXIJHARSA-N
XLogP2.70
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-O-benzyl 2-O-ethyl (2R,3aR,7aR)-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-(2-Cyclohexyl-2-oxo-acetyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 21027759
(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid (R)-1,3-diphenyl-propyl ester
CID 9824296
(+)-Benzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46866293
Benzyl 3-benzyl-5-oxo-1,2,6,7,8,8a-hexahydroindolizine-3-carboxylate
CID 70692143
2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 8027482
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
1-(N-Carbobenzoxy-gamma-glutamyl)perhydroindoline-2-carboxylic acid
CID 126984
Benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate
CID 46884563
Benzyl 1-acetyl-2-(4-methylbenzyl)pyrrolidine-2-carboxylate
CID 46884615
2-Benzyl 1-methyl 2-benzylpyrrolidine-1,2-dicarboxylate
CID 46884738
Benzyl 2-benzyl-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxylate
CID 46884741
benzyl (2R)-1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 70683687

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-ethyl (2R,3aR,7aR)-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-ethyl (2R,3aR,7aR)-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate (CID 134952030) is 1-O-benzyl 2-O-ethyl (2R,3aR,7aR)-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-ethyl (2R,3aR,7aR)-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-ethyl (2R,3aR,7aR)-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate is CCOC(=O)[C@H]1C[C@@H]2CC(=O)CC[C@H]2N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-ethyl (2R,3aR,7aR)-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate?
The InChIKey is AAJAJRQPGJOBLC-USXIJHARSA-N. The full InChI is InChI=1S/C19H23NO5/c1-2-24-18(22)17-11-14-10-15(21)8-9-16(14)20(17)19(23)25-12-13-6-4-3-5-7-13/h3-7,14,16-17H,2,8-12H2,1H3/t14-,16+,17+/m0/s1.
What are the key properties of 1-O-benzyl 2-O-ethyl (2R,3aR,7aR)-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate?
1-O-benzyl 2-O-ethyl (2R,3aR,7aR)-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate has a molecular weight of 345.39 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-ethyl (2R,3aR,7aR)-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate is sourced from PubChem (CID 134952030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).