dimethyl (5S,6S)-2-benzyl-4,5,6,7-tetrahydroisoindole-5,6-dicarboxylate

C19H21NO4 — CID 11782382

IUPACdimethyl (5S,6S)-2-benzyl-4,5,6,7-tetrahydroisoindole-5,6-dicarboxylate
SMILESCOC(=O)[C@H]1Cc2cn(Cc3ccccc3)cc2C[C@@H]1C(=O)OC
InChIInChI=1S/C19H21NO4/c1-23-18(21)16-8-14-11-20(10-13-6-4-3-5-7-13)12-15(14)9-17(16)19(22)24-2/h3-7,11-12,16-17H,8-10H2,1-2H3/t16-,17-/m0/s1
InChIKeyIWQUTUDCFDUUTP-IRXDYDNUSA-N
MW327.38 g/mol
LogP2.21
Rot. Bonds4

About dimethyl (5S,6S)-2-benzyl-4,5,6,7-tetrahydroisoindole-5,6-dicarboxylate

dimethyl (5S,6S)-2-benzyl-4,5,6,7-tetrahydroisoindole-5,6-dicarboxylate (PubChem CID 11782382) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is dimethyl (5S,6S)-2-benzyl-4,5,6,7-tetrahydroisoindole-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (5S,6S)-2-benzyl-4,5,6,7-tetrahydroisoindole-5,6-dicarboxylate
PubChem CID11782382
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Namedimethyl (5S,6S)-2-benzyl-4,5,6,7-tetrahydroisoindole-5,6-dicarboxylate
SMILESCOC(=O)[C@H]1Cc2cn(Cc3ccccc3)cc2C[C@@H]1C(=O)OC
InChIInChI=1S/C19H21NO4/c1-23-18(21)16-8-14-11-20(10-13-6-4-3-5-7-13)12-15(14)9-17(16)19(22)24-2/h3-7,11-12,16-17H,8-10H2,1-2H3/t16-,17-/m0/s1
InChIKeyIWQUTUDCFDUUTP-IRXDYDNUSA-N
XLogP2.21
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 14654381
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methyl (3S,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 54043157
methyl 1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
CID 74066079
methyl (2S,3S)-3-phenyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 101261612
methyl 1-benzyl-4-methylidene-5-oxopyrrolidine-2-carboxylate
CID 44597556
trans-methyl (1R,2R)-2-benzylcyclopropane-1-carboxylate
CID 71409329
methyl 1-benzyl-4-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 68912699
tetraethyl 9-benzyl-1,2,3,4,5,6,7,8-octahydrocarbazole-2,3,6,7-tetracarboxylate
CID 101030468
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R,5S)-1-benzyl-5-carbamoylpyrrolidine-2-carboxylate
CID 57408622

Frequently Asked Questions

What is the IUPAC name of dimethyl (5S,6S)-2-benzyl-4,5,6,7-tetrahydroisoindole-5,6-dicarboxylate?
The IUPAC name of dimethyl (5S,6S)-2-benzyl-4,5,6,7-tetrahydroisoindole-5,6-dicarboxylate (CID 11782382) is dimethyl (5S,6S)-2-benzyl-4,5,6,7-tetrahydroisoindole-5,6-dicarboxylate.
What is the SMILES notation for dimethyl (5S,6S)-2-benzyl-4,5,6,7-tetrahydroisoindole-5,6-dicarboxylate?
The canonical SMILES for dimethyl (5S,6S)-2-benzyl-4,5,6,7-tetrahydroisoindole-5,6-dicarboxylate is COC(=O)[C@H]1Cc2cn(Cc3ccccc3)cc2C[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (5S,6S)-2-benzyl-4,5,6,7-tetrahydroisoindole-5,6-dicarboxylate?
The InChIKey is IWQUTUDCFDUUTP-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H21NO4/c1-23-18(21)16-8-14-11-20(10-13-6-4-3-5-7-13)12-15(14)9-17(16)19(22)24-2/h3-7,11-12,16-17H,8-10H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of dimethyl (5S,6S)-2-benzyl-4,5,6,7-tetrahydroisoindole-5,6-dicarboxylate?
dimethyl (5S,6S)-2-benzyl-4,5,6,7-tetrahydroisoindole-5,6-dicarboxylate has a molecular weight of 327.38 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (5S,6S)-2-benzyl-4,5,6,7-tetrahydroisoindole-5,6-dicarboxylate is sourced from PubChem (CID 11782382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).