(2R,3R,3aR,6aR)-1-(4-methylphenyl)sulfonyl-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonitrile

C20H26N2O3S — CID 101362853

IUPAC(2R,3R,3aR,6aR)-1-(4-methylphenyl)sulfonyl-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonitrile
SMILESCCCCC(=O)[C@@H]1[C@H]2CCC[C@H]2N(S(=O)(=O)c2ccc(C)cc2)[C@H]1C#N
InChIInChI=1S/C20H26N2O3S/c1-3-4-8-19(23)20-16-6-5-7-17(16)22(18(20)13-21)26(24,25)15-11-9-14(2)10-12-15/h9-12,16-18,20H,3-8H2,1-2H3/t16-,17+,18-,20+/m0/s1
InChIKeyAXHVJMAZUYLGBL-HLNWXESRSA-N
MW374.51 g/mol
LogP3.44
Rot. Bonds6

About (2R,3R,3aR,6aR)-1-(4-methylphenyl)sulfonyl-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonitrile

(2R,3R,3aR,6aR)-1-(4-methylphenyl)sulfonyl-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonitrile (PubChem CID 101362853) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is (2R,3R,3aR,6aR)-1-(4-methylphenyl)sulfonyl-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name(2R,3R,3aR,6aR)-1-(4-methylphenyl)sulfonyl-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonitrile
PubChem CID101362853
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name(2R,3R,3aR,6aR)-1-(4-methylphenyl)sulfonyl-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonitrile
SMILESCCCCC(=O)[C@@H]1[C@H]2CCC[C@H]2N(S(=O)(=O)c2ccc(C)cc2)[C@H]1C#N
InChIInChI=1S/C20H26N2O3S/c1-3-4-8-19(23)20-16-6-5-7-17(16)22(18(20)13-21)26(24,25)15-11-9-14(2)10-12-15/h9-12,16-18,20H,3-8H2,1-2H3/t16-,17+,18-,20+/m0/s1
InChIKeyAXHVJMAZUYLGBL-HLNWXESRSA-N
XLogP3.44
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R,3R,3aR,6aR)-1-(4-methylphenyl)sulfonyl-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonitrile with MolForge

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Related Compounds

(1S,2S,6R,9S,10R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[8.2.1.02,6.02,9]tridec-11-en-3-one
CID 102478669
4-Butyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11450438
3-[(2R)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidin-2-yl]propanenitrile
CID 11140879
(3aR,8Z,9aS)-2-(4-methylphenyl)sulfonyl-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]pyrrol-5-one
CID 11359085
(3aS,6R,6aR)-2-(4-methylphenyl)sulfonyl-4-propan-2-ylidene-6-prop-1-en-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one
CID 11681982
(3aS,4E,9aR)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,3a,6,7,9,9a-hexahydro-1H-cycloocta[c]pyrrol-8-one
CID 23629180
1-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]but-3-en-2-one
CID 45112188
(3aR,5Z,10aS)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8,9,10a-octahydrocyclonona[c]pyrrol-10-one
CID 101270914
1-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]butan-2-one
CID 134833086
1-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]propan-2-one
CID 134833155
(3aS,6R,6aR)-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-6-carbaldehyde
CID 134833159
1-(2-bicyclo[2.2.1]hept-5-enyl)-2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]ethanone
CID 134833190

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aR,6aR)-1-(4-methylphenyl)sulfonyl-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonitrile?
The IUPAC name of (2R,3R,3aR,6aR)-1-(4-methylphenyl)sulfonyl-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonitrile (CID 101362853) is (2R,3R,3aR,6aR)-1-(4-methylphenyl)sulfonyl-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonitrile.
What is the SMILES notation for (2R,3R,3aR,6aR)-1-(4-methylphenyl)sulfonyl-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonitrile?
The canonical SMILES for (2R,3R,3aR,6aR)-1-(4-methylphenyl)sulfonyl-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonitrile is CCCCC(=O)[C@@H]1[C@H]2CCC[C@H]2N(S(=O)(=O)c2ccc(C)cc2)[C@H]1C#N.
What is the InChIKey of (2R,3R,3aR,6aR)-1-(4-methylphenyl)sulfonyl-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonitrile?
The InChIKey is AXHVJMAZUYLGBL-HLNWXESRSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-3-4-8-19(23)20-16-6-5-7-17(16)22(18(20)13-21)26(24,25)15-11-9-14(2)10-12-15/h9-12,16-18,20H,3-8H2,1-2H3/t16-,17+,18-,20+/m0/s1.
What are the key properties of (2R,3R,3aR,6aR)-1-(4-methylphenyl)sulfonyl-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonitrile?
(2R,3R,3aR,6aR)-1-(4-methylphenyl)sulfonyl-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonitrile has a molecular weight of 374.51 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aR,6aR)-1-(4-methylphenyl)sulfonyl-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonitrile is sourced from PubChem (CID 101362853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).