4-[[(3S,3aS,6aS)-5-(1-methylcyclohex-3-ene-1-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile

C22H26N2O3 — CID 131686124

IUPAC4-[[(3S,3aS,6aS)-5-(1-methylcyclohex-3-ene-1-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile
SMILESCC1(C(=O)N2C[C@@H]3[C@H](COc4ccc(C#N)cc4)CO[C@@H]3C2)CC=CCC1
InChIInChI=1S/C22H26N2O3/c1-22(9-3-2-4-10-22)21(25)24-12-19-17(15-27-20(19)13-24)14-26-18-7-5-16(11-23)6-8-18/h2-3,5-8,17,19-20H,4,9-10,12-15H2,1H3/t17-,19-,20-,22?/m1/s1
InChIKeyKGCLLFBXBMMVSU-JJDPIIQBSA-N
MW366.46 g/mol
LogP3.16
Rot. Bonds4

About 4-[[(3S,3aS,6aS)-5-(1-methylcyclohex-3-ene-1-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile

4-[[(3S,3aS,6aS)-5-(1-methylcyclohex-3-ene-1-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile (PubChem CID 131686124) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 4-[[(3S,3aS,6aS)-5-(1-methylcyclohex-3-ene-1-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name4-[[(3S,3aS,6aS)-5-(1-methylcyclohex-3-ene-1-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile
PubChem CID131686124
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name4-[[(3S,3aS,6aS)-5-(1-methylcyclohex-3-ene-1-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile
SMILESCC1(C(=O)N2C[C@@H]3[C@H](COc4ccc(C#N)cc4)CO[C@@H]3C2)CC=CCC1
InChIInChI=1S/C22H26N2O3/c1-22(9-3-2-4-10-22)21(25)24-12-19-17(15-27-20(19)13-24)14-26-18-7-5-16(11-23)6-8-18/h2-3,5-8,17,19-20H,4,9-10,12-15H2,1H3/t17-,19-,20-,22?/m1/s1
InChIKeyKGCLLFBXBMMVSU-JJDPIIQBSA-N
XLogP3.16
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[[(3S,3aS,6aS)-5-(1-methylcyclohex-3-ene-1-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile with MolForge

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Related Compounds

4-[[(3S,3aS,6aS)-5-(3-methylsulfonylpropanoyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile
CID 131685853
N-cyclobutyl-3-(1-methylcyclohex-3-ene-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155870524
dipotassium;bis(4-(oxiran-2-ylmethoxy)benzonitrile);carbonate
CID 173226911
3-[[(3S,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile
CID 97483244
4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-oxoethoxy]benzonitrile
CID 66370455
6-[2-[(3S,3aS,6aS)-5-(1,3-thiazole-4-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]pyridine-3-carbonitrile
CID 124784620
1-[2-(4-cyanophenoxy)ethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720877
3-[[(3R,3aR,6aR)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile
CID 124807170
(3S,3aS,6aS)-3-(phenoxymethyl)-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155848203
(2R)-4-[2-(4-cyanophenoxy)acetyl]morpholine-2-carboxylic acid
CID 129367315
4-[2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoethoxy]benzonitrile
CID 103533324
(3S,3aS,6aS)-5-[(4-methoxyphenyl)methyl]-3-(pyridin-4-yloxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 97487117

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,3aS,6aS)-5-(1-methylcyclohex-3-ene-1-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile?
The IUPAC name of 4-[[(3S,3aS,6aS)-5-(1-methylcyclohex-3-ene-1-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile (CID 131686124) is 4-[[(3S,3aS,6aS)-5-(1-methylcyclohex-3-ene-1-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile.
What is the SMILES notation for 4-[[(3S,3aS,6aS)-5-(1-methylcyclohex-3-ene-1-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile?
The canonical SMILES for 4-[[(3S,3aS,6aS)-5-(1-methylcyclohex-3-ene-1-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile is CC1(C(=O)N2C[C@@H]3[C@H](COc4ccc(C#N)cc4)CO[C@@H]3C2)CC=CCC1.
What is the InChIKey of 4-[[(3S,3aS,6aS)-5-(1-methylcyclohex-3-ene-1-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile?
The InChIKey is KGCLLFBXBMMVSU-JJDPIIQBSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-22(9-3-2-4-10-22)21(25)24-12-19-17(15-27-20(19)13-24)14-26-18-7-5-16(11-23)6-8-18/h2-3,5-8,17,19-20H,4,9-10,12-15H2,1H3/t17-,19-,20-,22?/m1/s1.
What are the key properties of 4-[[(3S,3aS,6aS)-5-(1-methylcyclohex-3-ene-1-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile?
4-[[(3S,3aS,6aS)-5-(1-methylcyclohex-3-ene-1-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile has a molecular weight of 366.46 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,3aS,6aS)-5-(1-methylcyclohex-3-ene-1-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile is sourced from PubChem (CID 131686124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).