1-O-benzyl 2-O-methyl (2S,3aR,7aR)-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate

C18H19NO5 — CID 71517961

IUPAC1-O-benzyl 2-O-methyl (2S,3aR,7aR)-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2C(=O)C=CC[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H19NO5/c1-23-17(21)15-10-13-14(8-5-9-16(13)20)19(15)18(22)24-11-12-6-3-2-4-7-12/h2-7,9,13-15H,8,10-11H2,1H3/t13-,14-,15+/m1/s1
InChIKeyLLLGKWYSVIONGP-KFWWJZLASA-N
MW329.35 g/mol
LogP2.08
Rot. Bonds3

About 1-O-benzyl 2-O-methyl (2S,3aR,7aR)-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2S,3aR,7aR)-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate (PubChem CID 71517961) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,3aR,7aR)-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S,3aR,7aR)-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate
PubChem CID71517961
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name1-O-benzyl 2-O-methyl (2S,3aR,7aR)-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2C(=O)C=CC[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H19NO5/c1-23-17(21)15-10-13-14(8-5-9-16(13)20)19(15)18(22)24-11-12-6-3-2-4-7-12/h2-7,9,13-15H,8,10-11H2,1H3/t13-,14-,15+/m1/s1
InChIKeyLLLGKWYSVIONGP-KFWWJZLASA-N
XLogP2.08
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-O-benzyl 2-O-methyl (2S,3aS,7aS)-3a-benzoyloxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate
CID 5461482
(R)-2-benzyl 1-tert-butyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 820870
Z-Pyr-OtBu
CID 10615573
2-Benzyl 1-tert-butyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 13893414
1-Benzyl 2-ethyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 14735129
(2S,5S)-1-Benzyloxycarbonyl-5-methyl-pyrrolidine-2-carboxylic acid
CID 69672712
(r)-1-Benzyl 2-tert-butyl 4-oxopyrrolidine-1,2-dicarboxylate
CID 124632369
2-(1,1-Dimethylethyl) 1-(phenylmethyl) (2S)-1,2-pyrrolidinedicarboxylate
CID 7019799
2-benzyl 1-tert-butyl (2R,3S)-3-fluoropyrrolidine-1,2-dicarboxylate
CID 15547570
(2R,3R)-3-Fluoro-pyrrolidine-1,2-dicarboxylic acid 2-benzyl ester 1-tert-butyl ester
CID 68284516

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S,3aR,7aR)-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S,3aR,7aR)-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate (CID 71517961) is 1-O-benzyl 2-O-methyl (2S,3aR,7aR)-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S,3aR,7aR)-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,3aR,7aR)-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H]2C(=O)C=CC[C@H]2N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S,3aR,7aR)-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate?
The InChIKey is LLLGKWYSVIONGP-KFWWJZLASA-N. The full InChI is InChI=1S/C18H19NO5/c1-23-17(21)15-10-13-14(8-5-9-16(13)20)19(15)18(22)24-11-12-6-3-2-4-7-12/h2-7,9,13-15H,8,10-11H2,1H3/t13-,14-,15+/m1/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S,3aR,7aR)-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S,3aR,7aR)-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate has a molecular weight of 329.35 g/mol, XLogP of 2.08, 3 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-methyl (2S,3aR,7aR)-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate is sourced from PubChem (CID 71517961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).