4-[[(3aR,6aS)-2-[(4-hydroxyphenyl)sulfanylmethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]benzonitrile

C21H22N2O2S — CID 134454531

IUPAC4-[[(3aR,6aS)-2-[(4-hydroxyphenyl)sulfanylmethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]benzonitrile
SMILESN#Cc1ccc(OC2C[C@@H]3CN(CSc4ccc(O)cc4)C[C@@H]3C2)cc1
InChIInChI=1S/C21H22N2O2S/c22-11-15-1-5-19(6-2-15)25-20-9-16-12-23(13-17(16)10-20)14-26-21-7-3-18(24)4-8-21/h1-8,16-17,20,24H,9-10,12-14H2/t16-,17+,20?
InChIKeyUFHWYCOZYQYYFO-XEWABKELSA-N
MW366.49 g/mol
LogP4.10
Rot. Bonds5

About 4-[[(3aR,6aS)-2-[(4-hydroxyphenyl)sulfanylmethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]benzonitrile

4-[[(3aR,6aS)-2-[(4-hydroxyphenyl)sulfanylmethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]benzonitrile (PubChem CID 134454531) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 4-[[(3aR,6aS)-2-[(4-hydroxyphenyl)sulfanylmethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]benzonitrile.

Molecular Properties

Compound Name4-[[(3aR,6aS)-2-[(4-hydroxyphenyl)sulfanylmethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]benzonitrile
PubChem CID134454531
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name4-[[(3aR,6aS)-2-[(4-hydroxyphenyl)sulfanylmethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]benzonitrile
SMILESN#Cc1ccc(OC2C[C@@H]3CN(CSc4ccc(O)cc4)C[C@@H]3C2)cc1
InChIInChI=1S/C21H22N2O2S/c22-11-15-1-5-19(6-2-15)25-20-9-16-12-23(13-17(16)10-20)14-26-21-7-3-18(24)4-8-21/h1-8,16-17,20,24H,9-10,12-14H2/t16-,17+,20?
InChIKeyUFHWYCOZYQYYFO-XEWABKELSA-N
XLogP4.10
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,6aS)-2-[(4-hydroxyphenyl)sulfanylmethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]benzonitrile?
The IUPAC name of 4-[[(3aR,6aS)-2-[(4-hydroxyphenyl)sulfanylmethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]benzonitrile (CID 134454531) is 4-[[(3aR,6aS)-2-[(4-hydroxyphenyl)sulfanylmethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]benzonitrile.
What is the SMILES notation for 4-[[(3aR,6aS)-2-[(4-hydroxyphenyl)sulfanylmethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]benzonitrile?
The canonical SMILES for 4-[[(3aR,6aS)-2-[(4-hydroxyphenyl)sulfanylmethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]benzonitrile is N#Cc1ccc(OC2C[C@@H]3CN(CSc4ccc(O)cc4)C[C@@H]3C2)cc1.
What is the InChIKey of 4-[[(3aR,6aS)-2-[(4-hydroxyphenyl)sulfanylmethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]benzonitrile?
The InChIKey is UFHWYCOZYQYYFO-XEWABKELSA-N. The full InChI is InChI=1S/C21H22N2O2S/c22-11-15-1-5-19(6-2-15)25-20-9-16-12-23(13-17(16)10-20)14-26-21-7-3-18(24)4-8-21/h1-8,16-17,20,24H,9-10,12-14H2/t16-,17+,20?.
What are the key properties of 4-[[(3aR,6aS)-2-[(4-hydroxyphenyl)sulfanylmethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]benzonitrile?
4-[[(3aR,6aS)-2-[(4-hydroxyphenyl)sulfanylmethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]benzonitrile has a molecular weight of 366.49 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,6aS)-2-[(4-hydroxyphenyl)sulfanylmethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]benzonitrile is sourced from PubChem (CID 134454531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).