[4-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3,5-dimethoxyphenyl] 4-methylbenzenesulfonate

C25H29N3O6S — CID 87953744

IUPAC[4-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3,5-dimethoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(OS(=O)(=O)c2ccc(C)cc2)cc(OC)c1[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1
InChIInChI=1S/C25H29N3O6S/c1-16-6-8-20(9-7-16)35(30,31)34-19-12-22(32-2)24(23(13-19)33-3)17-11-21(27-15-17)25(29)28-10-4-5-18(28)14-26/h6-9,12-13,17-18,21,27H,4-5,10-11,15H2,1-3H3/t17-,18-,21-/m0/s1
InChIKeyJRNBONNKUQZYKY-WFXMLNOXSA-N
MW499.59 g/mol
LogP2.74
Rot. Bonds7

About [4-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3,5-dimethoxyphenyl] 4-methylbenzenesulfonate

[4-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3,5-dimethoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 87953744) has the molecular formula C25H29N3O6S and a molecular weight of 499.59 g/mol. Its IUPAC name is [4-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3,5-dimethoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3,5-dimethoxyphenyl] 4-methylbenzenesulfonate
PubChem CID87953744
Molecular FormulaC25H29N3O6S
Molecular Weight499.59 g/mol
Exact Mass499.18
IUPAC Name[4-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3,5-dimethoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(OS(=O)(=O)c2ccc(C)cc2)cc(OC)c1[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1
InChIInChI=1S/C25H29N3O6S/c1-16-6-8-20(9-7-16)35(30,31)34-19-12-22(32-2)24(23(13-19)33-3)17-11-21(27-15-17)25(29)28-10-4-5-18(28)14-26/h6-9,12-13,17-18,21,27H,4-5,10-11,15H2,1-3H3/t17-,18-,21-/m0/s1
InChIKeyJRNBONNKUQZYKY-WFXMLNOXSA-N
XLogP2.74
TPSA117.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2S,4R)-4-(2,6-difluorophenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid
CID 87953836
[4-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3,5-dimethylphenyl]methanesulfonic acid;4-methylbenzenesulfonic acid
CID 87953368
(2S)-1-[(2S,4R)-4-(3-hydroxyphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid
CID 87954190
3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid;4-methylbenzenesulfonic acid
CID 87953521
(2S)-1-[(2S,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid
CID 87953681
4-methylbenzenesulfonic acid;(2S)-1-[(2S)-4-(phenoxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 87953283
(2S)-1-[(2S,4R)-4-(2-hydroxy-6-methyl-4-propan-2-yloxyphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 87953694
(2S)-1-[(2S,4R)-4-(4-ethoxy-2-hydroxy-6-methylphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 87953233
4-methylbenzenesulfonic acid;(2S)-1-[(2S,4R)-4-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 87953793
3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid
CID 87953522
1-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile
CID 90243006
N-[5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzamide
CID 67506426

Frequently Asked Questions

What is the IUPAC name of [4-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3,5-dimethoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3,5-dimethoxyphenyl] 4-methylbenzenesulfonate (CID 87953744) is [4-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3,5-dimethoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3,5-dimethoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3,5-dimethoxyphenyl] 4-methylbenzenesulfonate is COc1cc(OS(=O)(=O)c2ccc(C)cc2)cc(OC)c1[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1.
What is the InChIKey of [4-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3,5-dimethoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is JRNBONNKUQZYKY-WFXMLNOXSA-N. The full InChI is InChI=1S/C25H29N3O6S/c1-16-6-8-20(9-7-16)35(30,31)34-19-12-22(32-2)24(23(13-19)33-3)17-11-21(27-15-17)25(29)28-10-4-5-18(28)14-26/h6-9,12-13,17-18,21,27H,4-5,10-11,15H2,1-3H3/t17-,18-,21-/m0/s1.
What are the key properties of [4-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3,5-dimethoxyphenyl] 4-methylbenzenesulfonate?
[4-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3,5-dimethoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 499.59 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3,5-dimethoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87953744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).