(2S)-1-[(2S,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid

C24H27N3O6S — CID 87953681

IUPAC(2S)-1-[(2S,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](c2ccc3c(c2)OCO3)CN1
InChIInChI=1S/C17H19N3O3.C7H8O3S/c18-8-13-2-1-5-20(13)17(21)14-6-12(9-19-14)11-3-4-15-16(7-11)23-10-22-15;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,7,12-14,19H,1-2,5-6,9-10H2;2-5H,1H3,(H,8,9,10)/t12-,13-,14-;/m0./s1
InChIKeyUXVQXBXMCDHVGY-JKBZPBJLSA-N
MW485.56 g/mol
LogP2.62
Rot. Bonds3

About (2S)-1-[(2S,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid

(2S)-1-[(2S,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid (PubChem CID 87953681) has the molecular formula C24H27N3O6S and a molecular weight of 485.56 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(2S)-1-[(2S,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid
PubChem CID87953681
Molecular FormulaC24H27N3O6S
Molecular Weight485.56 g/mol
Exact Mass485.16
IUPAC Name(2S)-1-[(2S,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](c2ccc3c(c2)OCO3)CN1
InChIInChI=1S/C17H19N3O3.C7H8O3S/c18-8-13-2-1-5-20(13)17(21)14-6-12(9-19-14)11-3-4-15-16(7-11)23-10-22-15;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,7,12-14,19H,1-2,5-6,9-10H2;2-5H,1H3,(H,8,9,10)/t12-,13-,14-;/m0./s1
InChIKeyUXVQXBXMCDHVGY-JKBZPBJLSA-N
XLogP2.62
TPSA128.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(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-(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
4-methylbenzenesulfonic acid;(2S)-1-[(2S,4R)-4-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 87953793
[4-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3,5-dimethoxyphenyl] 4-methylbenzenesulfonate
CID 87953744
4-methylbenzenesulfonic acid;(2S)-1-[(2S)-4-(phenoxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 87953283
(2S)-1-[4-(1,3-benzodioxol-4-ylmethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 87953851
(2S)-1-[(2S,4R)-4-(4-ethoxy-2-hydroxy-6-methylphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 87953233
3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide
CID 110423947
(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
CID 124748221
2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 16655750

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid?
The IUPAC name of (2S)-1-[(2S,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid (CID 87953681) is (2S)-1-[(2S,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid.
What is the SMILES notation for (2S)-1-[(2S,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid?
The canonical SMILES for (2S)-1-[(2S,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](c2ccc3c(c2)OCO3)CN1.
What is the InChIKey of (2S)-1-[(2S,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid?
The InChIKey is UXVQXBXMCDHVGY-JKBZPBJLSA-N. The full InChI is InChI=1S/C17H19N3O3.C7H8O3S/c18-8-13-2-1-5-20(13)17(21)14-6-12(9-19-14)11-3-4-15-16(7-11)23-10-22-15;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,7,12-14,19H,1-2,5-6,9-10H2;2-5H,1H3,(H,8,9,10)/t12-,13-,14-;/m0./s1.
What are the key properties of (2S)-1-[(2S,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid?
(2S)-1-[(2S,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid has a molecular weight of 485.56 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87953681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).