methyl (1S,3aR,8bS)-8b-tert-butyl-1-cyano-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate

C17H18N2O4 — CID 23241821

IUPACmethyl (1S,3aR,8bS)-8b-tert-butyl-1-cyano-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate
SMILESCOC(=O)N1c2ccccc2[C@@]2(C(C)(C)C)[C@@H](C#N)C(=O)O[C@@H]12
InChIInChI=1S/C17H18N2O4/c1-16(2,3)17-10-7-5-6-8-12(10)19(15(21)22-4)14(17)23-13(20)11(17)9-18/h5-8,11,14H,1-4H3/t11-,14+,17+/m0/s1
InChIKeyZZMRBWNKWIRXQP-FABXCBLPSA-N
MW314.34 g/mol
LogP2.58
Rot. Bonds

About methyl (1S,3aR,8bS)-8b-tert-butyl-1-cyano-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate

methyl (1S,3aR,8bS)-8b-tert-butyl-1-cyano-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate (PubChem CID 23241821) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is methyl (1S,3aR,8bS)-8b-tert-butyl-1-cyano-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3aR,8bS)-8b-tert-butyl-1-cyano-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate
PubChem CID23241821
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Namemethyl (1S,3aR,8bS)-8b-tert-butyl-1-cyano-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate
SMILESCOC(=O)N1c2ccccc2[C@@]2(C(C)(C)C)[C@@H](C#N)C(=O)O[C@@H]12
InChIInChI=1S/C17H18N2O4/c1-16(2,3)17-10-7-5-6-8-12(10)19(15(21)22-4)14(17)23-13(20)11(17)9-18/h5-8,11,14H,1-4H3/t11-,14+,17+/m0/s1
InChIKeyZZMRBWNKWIRXQP-FABXCBLPSA-N
XLogP2.58
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1S,3aR,8bS)-8b-tert-butyl-1-cyano-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate with MolForge

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Related Compounds

methyl (1R,3aS,8bS)-1-cyano-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate
CID 101118448
dimethyl (1R,3aR,8bR)-8b-ethyl-2-oxo-1,3a-dihydrofuro[2,3-b]indole-1,4-dicarboxylate
CID 10567629
methyl (3aS,8bS)-6-bromo-1-cyano-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate
CID 11795554
methyl 8b-(2-methylbut-3-en-2-yl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate
CID 85169011
methyl (3aS,8bS)-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate
CID 10756699
dimethyl (3aS,8bR)-2-amino-8b-propan-2-yl-3aH-furo[2,3-b]indole-1,4-dicarboxylate
CID 10936486
methyl (1R,2R,3S)-2-tert-butyl-3-cyano-4-methylidene-2'-oxospiro[cyclopentane-1,3'-indole]-1'-carboxylate
CID 23657212
dimethyl (3aS,8bR)-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate
CID 101206326
methyl (1aR,2S,7bS)-2-cyano-1-(2-trimethylsilylethylsulfonyl)-2,7b-dihydro-1aH-azirino[2,3-c]quinoline-3-carboxylate
CID 102460279
dimethyl (3R,3aS,9aR)-3-butyl-2-oxo-3a,9a-dihydro-3H-furo[3,2-b]quinoxaline-4,9-dicarboxylate
CID 135019935
methyl (1R,9R,13R)-13-iodo-11-oxo-10-propyl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxylate
CID 135019850
1-(4-methoxybenzoyl)-4-oxo-2,3-dihydroquinoline-2-carbonitrile
CID 10425250

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3aR,8bS)-8b-tert-butyl-1-cyano-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate?
The IUPAC name of methyl (1S,3aR,8bS)-8b-tert-butyl-1-cyano-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate (CID 23241821) is methyl (1S,3aR,8bS)-8b-tert-butyl-1-cyano-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate.
What is the SMILES notation for methyl (1S,3aR,8bS)-8b-tert-butyl-1-cyano-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate?
The canonical SMILES for methyl (1S,3aR,8bS)-8b-tert-butyl-1-cyano-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate is COC(=O)N1c2ccccc2[C@@]2(C(C)(C)C)[C@@H](C#N)C(=O)O[C@@H]12.
What is the InChIKey of methyl (1S,3aR,8bS)-8b-tert-butyl-1-cyano-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate?
The InChIKey is ZZMRBWNKWIRXQP-FABXCBLPSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-16(2,3)17-10-7-5-6-8-12(10)19(15(21)22-4)14(17)23-13(20)11(17)9-18/h5-8,11,14H,1-4H3/t11-,14+,17+/m0/s1.
What are the key properties of methyl (1S,3aR,8bS)-8b-tert-butyl-1-cyano-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate?
methyl (1S,3aR,8bS)-8b-tert-butyl-1-cyano-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate has a molecular weight of 314.34 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3aR,8bS)-8b-tert-butyl-1-cyano-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate is sourced from PubChem (CID 23241821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).