3-[[(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile

C15H18N2O2 — CID 97459485

IUPAC3-[[(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile
SMILESCO[C@H]1CN(Cc2cccc(C#N)c2)[C@@H]2COC[C@H]12
InChIInChI=1S/C15H18N2O2/c1-18-15-8-17(14-10-19-9-13(14)15)7-12-4-2-3-11(5-12)6-16/h2-5,13-15H,7-10H2,1H3/t13-,14+,15-/m0/s1
InChIKeyMIHFYCOBLIAZRR-ZNMIVQPWSA-N
MW258.32 g/mol
LogP1.40
Rot. Bonds3

About 3-[[(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile

3-[[(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile (PubChem CID 97459485) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[[(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile
PubChem CID97459485
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name3-[[(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile
SMILESCO[C@H]1CN(Cc2cccc(C#N)c2)[C@@H]2COC[C@H]12
InChIInChI=1S/C15H18N2O2/c1-18-15-8-17(14-10-19-9-13(14)15)7-12-4-2-3-11(5-12)6-16/h2-5,13-15H,7-10H2,1H3/t13-,14+,15-/m0/s1
InChIKeyMIHFYCOBLIAZRR-ZNMIVQPWSA-N
XLogP1.40
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile (CID 97459485) is 3-[[(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile is CO[C@H]1CN(Cc2cccc(C#N)c2)[C@@H]2COC[C@H]12.
What is the InChIKey of 3-[[(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile?
The InChIKey is MIHFYCOBLIAZRR-ZNMIVQPWSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-18-15-8-17(14-10-19-9-13(14)15)7-12-4-2-3-11(5-12)6-16/h2-5,13-15H,7-10H2,1H3/t13-,14+,15-/m0/s1.
What are the key properties of 3-[[(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile?
3-[[(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile has a molecular weight of 258.32 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 97459485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).