tert-butyl (3S,3aS,6aR)-3-benzyl-1-[(4-methoxyphenyl)methyl]-2,6-dioxo-3a,4-dihydro-3H-furo[3,4-b]pyrrole-6a-carboxylate

C26H29NO6 — CID 164684076

IUPACtert-butyl (3S,3aS,6aR)-3-benzyl-1-[(4-methoxyphenyl)methyl]-2,6-dioxo-3a,4-dihydro-3H-furo[3,4-b]pyrrole-6a-carboxylate
SMILESCOc1ccc(CN2C(=O)[C@@H](Cc3ccccc3)[C@@H]3COC(=O)[C@@]32C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H29NO6/c1-25(2,3)33-24(30)26-21(16-32-23(26)29)20(14-17-8-6-5-7-9-17)22(28)27(26)15-18-10-12-19(31-4)13-11-18/h5-13,20-21H,14-16H2,1-4H3/t20-,21-,26+/m0/s1
InChIKeyOHPRAJUNSIQCQI-ISJBWFOZSA-N
MW451.52 g/mol
LogP3.15
Rot. Bonds6

About tert-butyl (3S,3aS,6aR)-3-benzyl-1-[(4-methoxyphenyl)methyl]-2,6-dioxo-3a,4-dihydro-3H-furo[3,4-b]pyrrole-6a-carboxylate

tert-butyl (3S,3aS,6aR)-3-benzyl-1-[(4-methoxyphenyl)methyl]-2,6-dioxo-3a,4-dihydro-3H-furo[3,4-b]pyrrole-6a-carboxylate (PubChem CID 164684076) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is tert-butyl (3S,3aS,6aR)-3-benzyl-1-[(4-methoxyphenyl)methyl]-2,6-dioxo-3a,4-dihydro-3H-furo[3,4-b]pyrrole-6a-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,3aS,6aR)-3-benzyl-1-[(4-methoxyphenyl)methyl]-2,6-dioxo-3a,4-dihydro-3H-furo[3,4-b]pyrrole-6a-carboxylate
PubChem CID164684076
Molecular FormulaC26H29NO6
Molecular Weight451.52 g/mol
Exact Mass451.20
IUPAC Nametert-butyl (3S,3aS,6aR)-3-benzyl-1-[(4-methoxyphenyl)methyl]-2,6-dioxo-3a,4-dihydro-3H-furo[3,4-b]pyrrole-6a-carboxylate
SMILESCOc1ccc(CN2C(=O)[C@@H](Cc3ccccc3)[C@@H]3COC(=O)[C@@]32C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H29NO6/c1-25(2,3)33-24(30)26-21(16-32-23(26)29)20(14-17-8-6-5-7-9-17)22(28)27(26)15-18-10-12-19(31-4)13-11-18/h5-13,20-21H,14-16H2,1-4H3/t20-,21-,26+/m0/s1
InChIKeyOHPRAJUNSIQCQI-ISJBWFOZSA-N
XLogP3.15
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (3S,3aS,6aR)-3-benzyl-1-[(4-methoxyphenyl)methyl]-2,6-dioxo-3a,4-dihydro-3H-furo[3,4-b]pyrrole-6a-carboxylate with MolForge

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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
Benzyl 1-acetyl-2-(4-methoxybenzyl)pyrrolidine-2-carboxylate
CID 46884616
2-[1-(4-Methoxyphenyl)ethyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid
CID 655812
3-[(4-Methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 5307489
(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 (3R,3aR)-2-benzoyl-3-[(4-methoxyphenyl)methyl]-4-methylidene-5-oxo-1,3a-dihydrocyclopenta[c]pyrrole-3-carboxylate
CID 3247229
(1R,2R,5S,11S,13R,14E,20R,21R)-7-benzyl-4-[(4-methoxyphenyl)methyl]-19,20-dimethyl-21-phenyl-12,22-dioxa-4,7,19-triazatetracyclo[11.10.0.02,11.05,11]tricosa-9,14-diene-3,6,18,23-tetrone
CID 23757311
Ethyl 2-[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
CID 6621920
ethyl (3R,3aS,8bS)-1-(3-phenylpropanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
CID 132462451

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,3aS,6aR)-3-benzyl-1-[(4-methoxyphenyl)methyl]-2,6-dioxo-3a,4-dihydro-3H-furo[3,4-b]pyrrole-6a-carboxylate?
The IUPAC name of tert-butyl (3S,3aS,6aR)-3-benzyl-1-[(4-methoxyphenyl)methyl]-2,6-dioxo-3a,4-dihydro-3H-furo[3,4-b]pyrrole-6a-carboxylate (CID 164684076) is tert-butyl (3S,3aS,6aR)-3-benzyl-1-[(4-methoxyphenyl)methyl]-2,6-dioxo-3a,4-dihydro-3H-furo[3,4-b]pyrrole-6a-carboxylate.
What is the SMILES notation for tert-butyl (3S,3aS,6aR)-3-benzyl-1-[(4-methoxyphenyl)methyl]-2,6-dioxo-3a,4-dihydro-3H-furo[3,4-b]pyrrole-6a-carboxylate?
The canonical SMILES for tert-butyl (3S,3aS,6aR)-3-benzyl-1-[(4-methoxyphenyl)methyl]-2,6-dioxo-3a,4-dihydro-3H-furo[3,4-b]pyrrole-6a-carboxylate is COc1ccc(CN2C(=O)[C@@H](Cc3ccccc3)[C@@H]3COC(=O)[C@@]32C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (3S,3aS,6aR)-3-benzyl-1-[(4-methoxyphenyl)methyl]-2,6-dioxo-3a,4-dihydro-3H-furo[3,4-b]pyrrole-6a-carboxylate?
The InChIKey is OHPRAJUNSIQCQI-ISJBWFOZSA-N. The full InChI is InChI=1S/C26H29NO6/c1-25(2,3)33-24(30)26-21(16-32-23(26)29)20(14-17-8-6-5-7-9-17)22(28)27(26)15-18-10-12-19(31-4)13-11-18/h5-13,20-21H,14-16H2,1-4H3/t20-,21-,26+/m0/s1.
What are the key properties of tert-butyl (3S,3aS,6aR)-3-benzyl-1-[(4-methoxyphenyl)methyl]-2,6-dioxo-3a,4-dihydro-3H-furo[3,4-b]pyrrole-6a-carboxylate?
tert-butyl (3S,3aS,6aR)-3-benzyl-1-[(4-methoxyphenyl)methyl]-2,6-dioxo-3a,4-dihydro-3H-furo[3,4-b]pyrrole-6a-carboxylate has a molecular weight of 451.52 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,3aS,6aR)-3-benzyl-1-[(4-methoxyphenyl)methyl]-2,6-dioxo-3a,4-dihydro-3H-furo[3,4-b]pyrrole-6a-carboxylate is sourced from PubChem (CID 164684076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).