ethyl (2S,3S)-3-(1,3-dihydroisoindole-2-carbonyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate

C22H23NO3 — CID 67574518

IUPACethyl (2S,3S)-3-(1,3-dihydroisoindole-2-carbonyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCCOC(=O)[C@H]1Cc2ccccc2C[C@@H]1C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C22H23NO3/c1-2-26-22(25)20-12-16-8-4-3-7-15(16)11-19(20)21(24)23-13-17-9-5-6-10-18(17)14-23/h3-10,19-20H,2,11-14H2,1H3/t19-,20-/m0/s1
InChIKeyCYDIVVNRWIRBLG-PMACEKPBSA-N
MW349.43 g/mol
LogP3.12
Rot. Bonds3

About ethyl (2S,3S)-3-(1,3-dihydroisoindole-2-carbonyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate

ethyl (2S,3S)-3-(1,3-dihydroisoindole-2-carbonyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate (PubChem CID 67574518) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is ethyl (2S,3S)-3-(1,3-dihydroisoindole-2-carbonyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-(1,3-dihydroisoindole-2-carbonyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
PubChem CID67574518
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Nameethyl (2S,3S)-3-(1,3-dihydroisoindole-2-carbonyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCCOC(=O)[C@H]1Cc2ccccc2C[C@@H]1C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C22H23NO3/c1-2-26-22(25)20-12-16-8-4-3-7-15(16)11-19(20)21(24)23-13-17-9-5-6-10-18(17)14-23/h3-10,19-20H,2,11-14H2,1H3/t19-,20-/m0/s1
InChIKeyCYDIVVNRWIRBLG-PMACEKPBSA-N
XLogP3.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (2S,3S)-3-(1,3-dihydroisoindole-2-carbonyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-(1,3-dihydroisoindole-2-carbonyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-(1,3-dihydroisoindole-2-carbonyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate (CID 67574518) is ethyl (2S,3S)-3-(1,3-dihydroisoindole-2-carbonyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-(1,3-dihydroisoindole-2-carbonyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-(1,3-dihydroisoindole-2-carbonyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate is CCOC(=O)[C@H]1Cc2ccccc2C[C@@H]1C(=O)N1Cc2ccccc2C1.
What is the InChIKey of ethyl (2S,3S)-3-(1,3-dihydroisoindole-2-carbonyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The InChIKey is CYDIVVNRWIRBLG-PMACEKPBSA-N. The full InChI is InChI=1S/C22H23NO3/c1-2-26-22(25)20-12-16-8-4-3-7-15(16)11-19(20)21(24)23-13-17-9-5-6-10-18(17)14-23/h3-10,19-20H,2,11-14H2,1H3/t19-,20-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-(1,3-dihydroisoindole-2-carbonyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
ethyl (2S,3S)-3-(1,3-dihydroisoindole-2-carbonyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-(1,3-dihydroisoindole-2-carbonyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 67574518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).