dimethyl (1R)-2-phenyl-1,3-dihydroisoindole-1,3-dicarboxylate

C18H17NO4 — CID 134908422

IUPACdimethyl (1R)-2-phenyl-1,3-dihydroisoindole-1,3-dicarboxylate
SMILESCOC(=O)C1c2ccccc2[C@H](C(=O)OC)N1c1ccccc1
InChIInChI=1S/C18H17NO4/c1-22-17(20)15-13-10-6-7-11-14(13)16(18(21)23-2)19(15)12-8-4-3-5-9-12/h3-11,15-16H,1-2H3/t15-,16?/m1/s1
InChIKeyDKBHOVILPSCKFZ-AAFJCEBUSA-N
MW311.34 g/mol
LogP2.63
Rot. Bonds3

About dimethyl (1R)-2-phenyl-1,3-dihydroisoindole-1,3-dicarboxylate

dimethyl (1R)-2-phenyl-1,3-dihydroisoindole-1,3-dicarboxylate (PubChem CID 134908422) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is dimethyl (1R)-2-phenyl-1,3-dihydroisoindole-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R)-2-phenyl-1,3-dihydroisoindole-1,3-dicarboxylate
PubChem CID134908422
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Namedimethyl (1R)-2-phenyl-1,3-dihydroisoindole-1,3-dicarboxylate
SMILESCOC(=O)C1c2ccccc2[C@H](C(=O)OC)N1c1ccccc1
InChIInChI=1S/C18H17NO4/c1-22-17(20)15-13-10-6-7-11-14(13)16(18(21)23-2)19(15)12-8-4-3-5-9-12/h3-11,15-16H,1-2H3/t15-,16?/m1/s1
InChIKeyDKBHOVILPSCKFZ-AAFJCEBUSA-N
XLogP2.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R)-2-phenyl-1,3-dihydroisoindole-1,3-dicarboxylate?
The IUPAC name of dimethyl (1R)-2-phenyl-1,3-dihydroisoindole-1,3-dicarboxylate (CID 134908422) is dimethyl (1R)-2-phenyl-1,3-dihydroisoindole-1,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R)-2-phenyl-1,3-dihydroisoindole-1,3-dicarboxylate?
The canonical SMILES for dimethyl (1R)-2-phenyl-1,3-dihydroisoindole-1,3-dicarboxylate is COC(=O)C1c2ccccc2[C@H](C(=O)OC)N1c1ccccc1.
What is the InChIKey of dimethyl (1R)-2-phenyl-1,3-dihydroisoindole-1,3-dicarboxylate?
The InChIKey is DKBHOVILPSCKFZ-AAFJCEBUSA-N. The full InChI is InChI=1S/C18H17NO4/c1-22-17(20)15-13-10-6-7-11-14(13)16(18(21)23-2)19(15)12-8-4-3-5-9-12/h3-11,15-16H,1-2H3/t15-,16?/m1/s1.
What are the key properties of dimethyl (1R)-2-phenyl-1,3-dihydroisoindole-1,3-dicarboxylate?
dimethyl (1R)-2-phenyl-1,3-dihydroisoindole-1,3-dicarboxylate has a molecular weight of 311.34 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R)-2-phenyl-1,3-dihydroisoindole-1,3-dicarboxylate is sourced from PubChem (CID 134908422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).