tert-butyl (3aR,4aS,8bS)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-4,4a,5,6,7,8b-hexahydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate

C22H27NO6 — CID 123598241

IUPACtert-butyl (3aR,4aS,8bS)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-4,4a,5,6,7,8b-hexahydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate
SMILESCC1=C[C@@H](OC=C2C(=O)N(C(=O)OC(C)(C)C)[C@@H]3C4=CCCC[C@H]4C[C@H]23)OC1=O
InChIInChI=1S/C22H27NO6/c1-12-9-17(28-20(12)25)27-11-16-15-10-13-7-5-6-8-14(13)18(15)23(19(16)24)21(26)29-22(2,3)4/h8-9,11,13,15,17-18H,5-7,10H2,1-4H3/t13-,15+,17-,18+/m0/s1
InChIKeyXAEBJWYMAQFVBR-UNQWWWNPSA-N
MW401.46 g/mol
LogP3.61
Rot. Bonds2

About tert-butyl (3aR,4aS,8bS)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-4,4a,5,6,7,8b-hexahydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate

tert-butyl (3aR,4aS,8bS)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-4,4a,5,6,7,8b-hexahydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate (PubChem CID 123598241) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is tert-butyl (3aR,4aS,8bS)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-4,4a,5,6,7,8b-hexahydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,4aS,8bS)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-4,4a,5,6,7,8b-hexahydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate
PubChem CID123598241
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Nametert-butyl (3aR,4aS,8bS)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-4,4a,5,6,7,8b-hexahydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate
SMILESCC1=C[C@@H](OC=C2C(=O)N(C(=O)OC(C)(C)C)[C@@H]3C4=CCCC[C@H]4C[C@H]23)OC1=O
InChIInChI=1S/C22H27NO6/c1-12-9-17(28-20(12)25)27-11-16-15-10-13-7-5-6-8-14(13)18(15)23(19(16)24)21(26)29-22(2,3)4/h8-9,11,13,15,17-18H,5-7,10H2,1-4H3/t13-,15+,17-,18+/m0/s1
InChIKeyXAEBJWYMAQFVBR-UNQWWWNPSA-N
XLogP3.61
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (3aR,4aS,8bS)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-4,4a,5,6,7,8b-hexahydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(dimethylaminomethylidene)-2-oxo-4,4a,5,6,7,8b-hexahydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate
CID 123601530
tert-butyl (2S,5E,6R)-5-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
CID 90069210
tert-butyl (3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopiperidine-1-carboxylate
CID 140686786
(3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]pyrrole-1-carboxylic acid
CID 130364172
tert-butyl 3-[[1-(2-fluorophenyl)-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate
CID 123928775
tert-butyl (2S)-2-[(Z)-[(3aR,8bS)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]furan-3-ylidene]methoxy]-4-methyl-5-oxo-2H-pyrrole-1-carboxylate
CID 177397765
tert-butyl 3-[[1-(4-fluorophenyl)-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate
CID 123758652
tert-butyl (3E)-3-[[1-(3,5-difluorophenyl)-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate
CID 118350194
(3E,3aR,8S,8bS)-8-methyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one
CID 10969114
(3Z)-8-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one
CID 131752688
tert-butyl 1-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethyl]-2-oxo-1,3a,4,5,6,8b-hexahydroindeno[2,1-b]pyrrole-3-carboxylate
CID 163434881
1-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]pyrrolidin-2-one
CID 123420090

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,4aS,8bS)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-4,4a,5,6,7,8b-hexahydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (3aR,4aS,8bS)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-4,4a,5,6,7,8b-hexahydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate (CID 123598241) is tert-butyl (3aR,4aS,8bS)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-4,4a,5,6,7,8b-hexahydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (3aR,4aS,8bS)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-4,4a,5,6,7,8b-hexahydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (3aR,4aS,8bS)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-4,4a,5,6,7,8b-hexahydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate is CC1=C[C@@H](OC=C2C(=O)N(C(=O)OC(C)(C)C)[C@@H]3C4=CCCC[C@H]4C[C@H]23)OC1=O.
What is the InChIKey of tert-butyl (3aR,4aS,8bS)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-4,4a,5,6,7,8b-hexahydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate?
The InChIKey is XAEBJWYMAQFVBR-UNQWWWNPSA-N. The full InChI is InChI=1S/C22H27NO6/c1-12-9-17(28-20(12)25)27-11-16-15-10-13-7-5-6-8-14(13)18(15)23(19(16)24)21(26)29-22(2,3)4/h8-9,11,13,15,17-18H,5-7,10H2,1-4H3/t13-,15+,17-,18+/m0/s1.
What are the key properties of tert-butyl (3aR,4aS,8bS)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-4,4a,5,6,7,8b-hexahydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate?
tert-butyl (3aR,4aS,8bS)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-4,4a,5,6,7,8b-hexahydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4aS,8bS)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-4,4a,5,6,7,8b-hexahydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate is sourced from PubChem (CID 123598241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).