ditert-butyl (3aR,7aR)-2-[(4-methoxyphenyl)methyl]-3-oxo-3a,4,7,7a-tetrahydroisoindole-1,1-dicarboxylate

C26H35NO6 — CID 102360723

IUPACditert-butyl (3aR,7aR)-2-[(4-methoxyphenyl)methyl]-3-oxo-3a,4,7,7a-tetrahydroisoindole-1,1-dicarboxylate
SMILESCOc1ccc(CN2C(=O)[C@@H]3CC=CC[C@H]3C2(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H35NO6/c1-24(2,3)32-22(29)26(23(30)33-25(4,5)6)20-11-9-8-10-19(20)21(28)27(26)16-17-12-14-18(31-7)15-13-17/h8-9,12-15,19-20H,10-11,16H2,1-7H3/t19-,20-/m1/s1
InChIKeyAPSVWXFUCRDPDY-WOJBJXKFSA-N
MW457.57 g/mol
LogP4.04
Rot. Bonds5

About ditert-butyl (3aR,7aR)-2-[(4-methoxyphenyl)methyl]-3-oxo-3a,4,7,7a-tetrahydroisoindole-1,1-dicarboxylate

ditert-butyl (3aR,7aR)-2-[(4-methoxyphenyl)methyl]-3-oxo-3a,4,7,7a-tetrahydroisoindole-1,1-dicarboxylate (PubChem CID 102360723) has the molecular formula C26H35NO6 and a molecular weight of 457.57 g/mol. Its IUPAC name is ditert-butyl (3aR,7aR)-2-[(4-methoxyphenyl)methyl]-3-oxo-3a,4,7,7a-tetrahydroisoindole-1,1-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (3aR,7aR)-2-[(4-methoxyphenyl)methyl]-3-oxo-3a,4,7,7a-tetrahydroisoindole-1,1-dicarboxylate
PubChem CID102360723
Molecular FormulaC26H35NO6
Molecular Weight457.57 g/mol
Exact Mass457.25
IUPAC Nameditert-butyl (3aR,7aR)-2-[(4-methoxyphenyl)methyl]-3-oxo-3a,4,7,7a-tetrahydroisoindole-1,1-dicarboxylate
SMILESCOc1ccc(CN2C(=O)[C@@H]3CC=CC[C@H]3C2(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H35NO6/c1-24(2,3)32-22(29)26(23(30)33-25(4,5)6)20-11-9-8-10-19(20)21(28)27(26)16-17-12-14-18(31-7)15-13-17/h8-9,12-15,19-20H,10-11,16H2,1-7H3/t19-,20-/m1/s1
InChIKeyAPSVWXFUCRDPDY-WOJBJXKFSA-N
XLogP4.04
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ditert-butyl (3aR,7aR)-2-[(4-methoxyphenyl)methyl]-3-oxo-3a,4,7,7a-tetrahydroisoindole-1,1-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Methyl 2-[1-(4-methoxyphenyl)ethyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 648660
2-Methylpropyl 2-[1-(4-methoxyphenyl)ethyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 5141879
(3aS,6R,7aR)-propyl 2-(1-(4-methoxyphenyl)ethyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 5389853
(3aS,6R,7aR)-ethyl 2-(1-(4-methoxyphenyl)ethyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 5389700
(3aS,6R,7aR)-butyl 2-(1-(4-methoxyphenyl)ethyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 5389831
methyl (2S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 11821439
methyl (3R,3aR)-2-benzoyl-3-[(4-methoxyphenyl)methyl]-4-methylidene-5-oxo-1,3a-dihydrocyclopenta[c]pyrrole-3-carboxylate
CID 3247229
methyl (2R,3R)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoazetidine-2-carboxylate
CID 56673766
methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoazetidine-2-carboxylate
CID 56683740
[(1S,4R,7R,8R)-5-[(4-methoxyphenyl)methyl]-7-methyl-3,6-dioxo-1-propan-2-yl-2-oxa-5-azaspiro[3.4]octan-8-yl] trifluoromethanesulfonate
CID 11705378
Ethyl 1-(4-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate
CID 49789591
methyl (2R)-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-3-oxo-2-(phenylmethoxymethyl)butanoate
CID 11177767

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (3aR,7aR)-2-[(4-methoxyphenyl)methyl]-3-oxo-3a,4,7,7a-tetrahydroisoindole-1,1-dicarboxylate?
The IUPAC name of ditert-butyl (3aR,7aR)-2-[(4-methoxyphenyl)methyl]-3-oxo-3a,4,7,7a-tetrahydroisoindole-1,1-dicarboxylate (CID 102360723) is ditert-butyl (3aR,7aR)-2-[(4-methoxyphenyl)methyl]-3-oxo-3a,4,7,7a-tetrahydroisoindole-1,1-dicarboxylate.
What is the SMILES notation for ditert-butyl (3aR,7aR)-2-[(4-methoxyphenyl)methyl]-3-oxo-3a,4,7,7a-tetrahydroisoindole-1,1-dicarboxylate?
The canonical SMILES for ditert-butyl (3aR,7aR)-2-[(4-methoxyphenyl)methyl]-3-oxo-3a,4,7,7a-tetrahydroisoindole-1,1-dicarboxylate is COc1ccc(CN2C(=O)[C@@H]3CC=CC[C@H]3C2(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of ditert-butyl (3aR,7aR)-2-[(4-methoxyphenyl)methyl]-3-oxo-3a,4,7,7a-tetrahydroisoindole-1,1-dicarboxylate?
The InChIKey is APSVWXFUCRDPDY-WOJBJXKFSA-N. The full InChI is InChI=1S/C26H35NO6/c1-24(2,3)32-22(29)26(23(30)33-25(4,5)6)20-11-9-8-10-19(20)21(28)27(26)16-17-12-14-18(31-7)15-13-17/h8-9,12-15,19-20H,10-11,16H2,1-7H3/t19-,20-/m1/s1.
What are the key properties of ditert-butyl (3aR,7aR)-2-[(4-methoxyphenyl)methyl]-3-oxo-3a,4,7,7a-tetrahydroisoindole-1,1-dicarboxylate?
ditert-butyl (3aR,7aR)-2-[(4-methoxyphenyl)methyl]-3-oxo-3a,4,7,7a-tetrahydroisoindole-1,1-dicarboxylate has a molecular weight of 457.57 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (3aR,7aR)-2-[(4-methoxyphenyl)methyl]-3-oxo-3a,4,7,7a-tetrahydroisoindole-1,1-dicarboxylate is sourced from PubChem (CID 102360723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).