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

C20H26N2O3 — CID 97459568

IUPAC3-[[(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2C[C@H](OCC3CCOCC3)[C@H]3COC[C@H]32)c1
InChIInChI=1S/C20H26N2O3/c21-9-16-2-1-3-17(8-16)10-22-11-20(18-13-24-14-19(18)22)25-12-15-4-6-23-7-5-15/h1-3,8,15,18-20H,4-7,10-14H2/t18-,19+,20-/m0/s1
InChIKeyCDMJYJZSAHFMEJ-ZCNNSNEGSA-N
MW342.44 g/mol
LogP2.20
Rot. Bonds5

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

3-[[(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile (PubChem CID 97459568) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 3-[[(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile
PubChem CID97459568
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name3-[[(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2C[C@H](OCC3CCOCC3)[C@H]3COC[C@H]32)c1
InChIInChI=1S/C20H26N2O3/c21-9-16-2-1-3-17(8-16)10-22-11-20(18-13-24-14-19(18)22)25-12-15-4-6-23-7-5-15/h1-3,8,15,18-20H,4-7,10-14H2/t18-,19+,20-/m0/s1
InChIKeyCDMJYJZSAHFMEJ-ZCNNSNEGSA-N
XLogP2.20
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[[(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

(3R,3aS,6aR)-1-(furan-2-ylmethyl)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
CID 125196271
3-[(3S,3aS,6aR)-3-(cyclopropylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile
CID 133142377
(3S,3aS,6aR)-3-(oxan-4-ylmethoxy)-1-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
CID 133141542
3-[[(3S)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methyl]benzonitrile
CID 134690001
(3S,3aR,6aS)-1-[(3-methoxyphenyl)methyl]-3-prop-2-enoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
CID 155877326
3-[(3-methylmorpholin-4-yl)methyl]benzonitrile
CID 43429112
(3R,3aR,6aS)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127021275
[(3S,3aS,6aR)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-2-ylmethanone
CID 133140875
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile (CID 97459568) is 3-[[(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-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-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2C[C@H](OCC3CCOCC3)[C@H]3COC[C@H]32)c1.
What is the InChIKey of 3-[[(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile?
The InChIKey is CDMJYJZSAHFMEJ-ZCNNSNEGSA-N. The full InChI is InChI=1S/C20H26N2O3/c21-9-16-2-1-3-17(8-16)10-22-11-20(18-13-24-14-19(18)22)25-12-15-4-6-23-7-5-15/h1-3,8,15,18-20H,4-7,10-14H2/t18-,19+,20-/m0/s1.
What are the key properties of 3-[[(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile?
3-[[(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile has a molecular weight of 342.44 g/mol, XLogP of 2.20, 5 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-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 97459568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).