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

C18H25N3O2 — CID 97459510

IUPAC3-[[(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile
SMILESCN(C)CCO[C@H]1CN(Cc2cccc(C#N)c2)[C@@H]2COC[C@H]12
InChIInChI=1S/C18H25N3O2/c1-20(2)6-7-23-18-11-21(17-13-22-12-16(17)18)10-15-5-3-4-14(8-15)9-19/h3-5,8,16-18H,6-7,10-13H2,1-2H3/t16-,17+,18-/m0/s1
InChIKeyFVNVRIZURVQRSO-KSZLIROESA-N
MW315.42 g/mol
LogP1.34
Rot. Bonds6

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

3-[[(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile (PubChem CID 97459510) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-[[(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile
PubChem CID97459510
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name3-[[(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile
SMILESCN(C)CCO[C@H]1CN(Cc2cccc(C#N)c2)[C@@H]2COC[C@H]12
InChIInChI=1S/C18H25N3O2/c1-20(2)6-7-23-18-11-21(17-13-22-12-16(17)18)10-15-5-3-4-14(8-15)9-19/h3-5,8,16-18H,6-7,10-13H2,1-2H3/t16-,17+,18-/m0/s1
InChIKeyFVNVRIZURVQRSO-KSZLIROESA-N
XLogP1.34
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile (CID 97459510) is 3-[[(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-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-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile is CN(C)CCO[C@H]1CN(Cc2cccc(C#N)c2)[C@@H]2COC[C@H]12.
What is the InChIKey of 3-[[(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile?
The InChIKey is FVNVRIZURVQRSO-KSZLIROESA-N. The full InChI is InChI=1S/C18H25N3O2/c1-20(2)6-7-23-18-11-21(17-13-22-12-16(17)18)10-15-5-3-4-14(8-15)9-19/h3-5,8,16-18H,6-7,10-13H2,1-2H3/t16-,17+,18-/m0/s1.
What are the key properties of 3-[[(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile?
3-[[(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile has a molecular weight of 315.42 g/mol, XLogP of 1.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 97459510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).