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

C22H27NO6 — CID 163434881

IUPACtert-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
SMILESCC1=CC(OCC2C(=O)N(C(=O)OC(C)(C)C)C3CC4=C(C=CCC4)C23)OC1=O
InChIInChI=1S/C22H27NO6/c1-12-9-17(28-20(12)25)27-11-15-18-14-8-6-5-7-13(14)10-16(18)23(19(15)24)21(26)29-22(2,3)4/h6,8-9,15-18H,5,7,10-11H2,1-4H3
InChIKeyATPUCEAQFNFBLJ-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.26
Rot. Bonds3

About 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

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 (PubChem CID 163434881) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID163434881
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Nametert-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
SMILESCC1=CC(OCC2C(=O)N(C(=O)OC(C)(C)C)C3CC4=C(C=CCC4)C23)OC1=O
InChIInChI=1S/C22H27NO6/c1-12-9-17(28-20(12)25)27-11-15-18-14-8-6-5-7-13(14)10-16(18)23(19(15)24)21(26)29-22(2,3)4/h6,8-9,15-18H,5,7,10-11H2,1-4H3
InChIKeyATPUCEAQFNFBLJ-UHFFFAOYSA-N
XLogP3.26
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=CC(OCC2C(=O)N(C(=O)OC(C)(C)C)C3CC4=C(C=CCC4)C23)OC1=O.
What is the InChIKey of 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?
The InChIKey is ATPUCEAQFNFBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6/c1-12-9-17(28-20(12)25)27-11-15-18-14-8-6-5-7-13(14)10-16(18)23(19(15)24)21(26)29-22(2,3)4/h6,8-9,15-18H,5,7,10-11H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 401.46 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163434881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).