5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonitrile

C14H16N2O — CID 19960963

IUPAC5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonitrile
SMILESN#CC12COCC1CN(Cc1ccccc1)C2
InChIInChI=1S/C14H16N2O/c15-9-14-10-16(7-13(14)8-17-11-14)6-12-4-2-1-3-5-12/h1-5,13H,6-8,10-11H2
InChIKeyDNJNYCJDXIKRLH-UHFFFAOYSA-N
MW228.30 g/mol
LogP1.66
Rot. Bonds2

About 5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonitrile

5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonitrile (PubChem CID 19960963) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonitrile.

Molecular Properties

Compound Name5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonitrile
PubChem CID19960963
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonitrile
SMILESN#CC12COCC1CN(Cc1ccccc1)C2
InChIInChI=1S/C14H16N2O/c15-9-14-10-16(7-13(14)8-17-11-14)6-12-4-2-1-3-5-12/h1-5,13H,6-8,10-11H2
InChIKeyDNJNYCJDXIKRLH-UHFFFAOYSA-N
XLogP1.66
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,5S)-3-benzyl-1-ethynyl-3-azabicyclo[3.1.0]hexane
CID 176599673
(3aS,9bR)-2-benzyl-9-fluoro-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carbonitrile
CID 126455387
2-benzyl-9-fluoro-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carbonitrile
CID 127263464
methyl (3aR,6aR)-5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 172908460
tert-butyl (3aR,6aR)-5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 134817584
N-[[(3aS,6aS)-5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]furan-2-carboxamide
CID 124782399
[(2R,6S,8R)-10-benzyl-2-(hydroxymethyl)-1,4,7-trioxa-10-azaspiro[5.5]undecan-8-yl]methanol
CID 100975653
(3-benzyl-3-azabicyclo[3.2.0]heptan-1-yl)methanamine
CID 121205300
[(1R,5R)-3-benzyl-3-azabicyclo[3.2.0]heptan-1-yl]methanamine
CID 129498513
1-benzylazetidine-3-carbonitrile
CID 19814762
(3aR,6aR)-5-[[4-(carboxymethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138809457
3',7'-dibenzylspiro[1,3-benzodioxole-2,9'-3,7-diazabicyclo[3.3.1]nonane]
CID 140589678

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonitrile?
The IUPAC name of 5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonitrile (CID 19960963) is 5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonitrile.
What is the SMILES notation for 5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonitrile?
The canonical SMILES for 5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonitrile is N#CC12COCC1CN(Cc1ccccc1)C2.
What is the InChIKey of 5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonitrile?
The InChIKey is DNJNYCJDXIKRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c15-9-14-10-16(7-13(14)8-17-11-14)6-12-4-2-1-3-5-12/h1-5,13H,6-8,10-11H2.
What are the key properties of 5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonitrile?
5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonitrile has a molecular weight of 228.30 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonitrile is sourced from PubChem (CID 19960963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).