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

C18H19NO6 — CID 71518130

IUPAC1-O-benzyl 2-O-methyl (2S,3aR,7R,7aS)-7-hydroxy-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2C(=O)C=C[C@@H](O)[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H19NO6/c1-24-17(22)13-9-12-14(20)7-8-15(21)16(12)19(13)18(23)25-10-11-5-3-2-4-6-11/h2-8,12-13,15-16,21H,9-10H2,1H3/t12-,13-,15+,16-/m0/s1
InChIKeyWILGAKVMSCEBSL-UGQVUOCMSA-N
MW345.35 g/mol
LogP1.06
Rot. Bonds3

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

1-O-benzyl 2-O-methyl (2S,3aR,7R,7aS)-7-hydroxy-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate (PubChem CID 71518130) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,3aR,7R,7aS)-7-hydroxy-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S,3aR,7R,7aS)-7-hydroxy-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate
PubChem CID71518130
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name1-O-benzyl 2-O-methyl (2S,3aR,7R,7aS)-7-hydroxy-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2C(=O)C=C[C@@H](O)[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H19NO6/c1-24-17(22)13-9-12-14(20)7-8-15(21)16(12)19(13)18(23)25-10-11-5-3-2-4-6-11/h2-8,12-13,15-16,21H,9-10H2,1H3/t12-,13-,15+,16-/m0/s1
InChIKeyWILGAKVMSCEBSL-UGQVUOCMSA-N
XLogP1.06
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-O-benzyl 2-O-methyl (2S,3aS,7aS)-3a-benzoyloxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate
CID 5461482
N-Cbz-cis-4-Hydroxy-L-proline methyl ester
CID 688413
(2S,5S)-1-Benzyloxycarbonyl-5-methyl-pyrrolidine-2-carboxylic acid
CID 69672712
2-Methyl 1-(phenylmethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate
CID 688411
Phenylmethyl (4S)-5-oxo-4-(3-oxopentyl)-3-oxazolidinecarboxylate
CID 13985435
1-Benzyl 2-methyl 4-hydroxypyrrolidine-1,2-dicarboxylate
CID 325313
1-O-benzyl 2-O-methyl (2S,3aR,7aR)-3a-hydroxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate
CID 5461175
Boc-hyp-obzl
CID 11902907
N-Cbz-4-hydroxy-L-proline methyl ester
CID 13942746
N-Cbz-4-hydroxy-L-proline ethyl ester
CID 18600533
(2S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid
CID 58984964
1-O-benzyl 2-O-methyl (2R,4R)-4-fluoro-2-(3-oxobutyl)pyrrolidine-1,2-dicarboxylate
CID 168881172

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S,3aR,7R,7aS)-7-hydroxy-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S,3aR,7R,7aS)-7-hydroxy-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate (CID 71518130) is 1-O-benzyl 2-O-methyl (2S,3aR,7R,7aS)-7-hydroxy-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,7R,7aS)-7-hydroxy-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,3aR,7R,7aS)-7-hydroxy-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H]2C(=O)C=C[C@@H](O)[C@H]2N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S,3aR,7R,7aS)-7-hydroxy-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate?
The InChIKey is WILGAKVMSCEBSL-UGQVUOCMSA-N. The full InChI is InChI=1S/C18H19NO6/c1-24-17(22)13-9-12-14(20)7-8-15(21)16(12)19(13)18(23)25-10-11-5-3-2-4-6-11/h2-8,12-13,15-16,21H,9-10H2,1H3/t12-,13-,15+,16-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S,3aR,7R,7aS)-7-hydroxy-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S,3aR,7R,7aS)-7-hydroxy-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate has a molecular weight of 345.35 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2S,3aR,7R,7aS)-7-hydroxy-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate is sourced from PubChem (CID 71518130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).