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

C23H27N3O5S — CID 87954190

IUPAC(2S)-1-[(2S,4R)-4-(3-hydroxyphenyl)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](c2cccc(O)c2)CN1
InChIInChI=1S/C16H19N3O2.C7H8O3S/c17-9-13-4-2-6-19(13)16(21)15-8-12(10-18-15)11-3-1-5-14(20)7-11;1-6-2-4-7(5-3-6)11(8,9)10/h1,3,5,7,12-13,15,18,20H,2,4,6,8,10H2;2-5H,1H3,(H,8,9,10)/t12-,13-,15-;/m0./s1
InChIKeyVFCGSJHPLGQOSX-HZPCBCDKSA-N
MW457.55 g/mol
LogP2.59
Rot. Bonds3

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

(2S)-1-[(2S,4R)-4-(3-hydroxyphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid (PubChem CID 87954190) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-4-(3-hydroxyphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(2S)-1-[(2S,4R)-4-(3-hydroxyphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid
PubChem CID87954190
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name(2S)-1-[(2S,4R)-4-(3-hydroxyphenyl)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](c2cccc(O)c2)CN1
InChIInChI=1S/C16H19N3O2.C7H8O3S/c17-9-13-4-2-6-19(13)16(21)15-8-12(10-18-15)11-3-1-5-14(20)7-11;1-6-2-4-7(5-3-6)11(8,9)10/h1,3,5,7,12-13,15,18,20H,2,4,6,8,10H2;2-5H,1H3,(H,8,9,10)/t12-,13-,15-;/m0./s1
InChIKeyVFCGSJHPLGQOSX-HZPCBCDKSA-N
XLogP2.59
TPSA130.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
(2S)-1-[(2S,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid
CID 87953681
[4-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3,5-dimethylphenyl]methanesulfonic acid;4-methylbenzenesulfonic acid
CID 87953368
3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid
CID 87953522
4-methylbenzenesulfonic acid;(2S)-1-[(2S,4R)-4-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 87953793
4-methylbenzenesulfonic acid;(2S)-1-[(2S)-4-(phenoxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 87953283
[4-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3,5-dimethoxyphenyl] 4-methylbenzenesulfonate
CID 87953744
(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
(2S)-1-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile
CID 15483864
N-[5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzamide
CID 67506426

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-4-(3-hydroxyphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid?
The IUPAC name of (2S)-1-[(2S,4R)-4-(3-hydroxyphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid (CID 87954190) is (2S)-1-[(2S,4R)-4-(3-hydroxyphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid.
What is the SMILES notation for (2S)-1-[(2S,4R)-4-(3-hydroxyphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid?
The canonical SMILES for (2S)-1-[(2S,4R)-4-(3-hydroxyphenyl)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](c2cccc(O)c2)CN1.
What is the InChIKey of (2S)-1-[(2S,4R)-4-(3-hydroxyphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid?
The InChIKey is VFCGSJHPLGQOSX-HZPCBCDKSA-N. The full InChI is InChI=1S/C16H19N3O2.C7H8O3S/c17-9-13-4-2-6-19(13)16(21)15-8-12(10-18-15)11-3-1-5-14(20)7-11;1-6-2-4-7(5-3-6)11(8,9)10/h1,3,5,7,12-13,15,18,20H,2,4,6,8,10H2;2-5H,1H3,(H,8,9,10)/t12-,13-,15-;/m0./s1.
What are the key properties of (2S)-1-[(2S,4R)-4-(3-hydroxyphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid?
(2S)-1-[(2S,4R)-4-(3-hydroxyphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid has a molecular weight of 457.55 g/mol, XLogP of 2.59, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4R)-4-(3-hydroxyphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87954190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).