3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid;4-methylbenzenesulfonic acid

C24H27N3O6S — CID 87953521

IUPAC3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](c2cccc(C(=O)O)c2)CN1
InChIInChI=1S/C17H19N3O3.C7H8O3S/c18-9-14-5-2-6-20(14)16(21)15-8-13(10-19-15)11-3-1-4-12(7-11)17(22)23;1-6-2-4-7(5-3-6)11(8,9)10/h1,3-4,7,13-15,19H,2,5-6,8,10H2,(H,22,23);2-5H,1H3,(H,8,9,10)/t13-,14-,15-;/m0./s1
InChIKeyXWARJIVGGOYBET-WDTSGDEMSA-N
MW485.56 g/mol
LogP2.59
Rot. Bonds4

About 3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid;4-methylbenzenesulfonic acid

3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid;4-methylbenzenesulfonic acid (PubChem CID 87953521) has the molecular formula C24H27N3O6S and a molecular weight of 485.56 g/mol. Its IUPAC name is 3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid;4-methylbenzenesulfonic acid
PubChem CID87953521
Molecular FormulaC24H27N3O6S
Molecular Weight485.56 g/mol
Exact Mass485.16
IUPAC Name3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](c2cccc(C(=O)O)c2)CN1
InChIInChI=1S/C17H19N3O3.C7H8O3S/c18-9-14-5-2-6-20(14)16(21)15-8-13(10-19-15)11-3-1-4-12(7-11)17(22)23;1-6-2-4-7(5-3-6)11(8,9)10/h1,3-4,7,13-15,19H,2,5-6,8,10H2,(H,22,23);2-5H,1H3,(H,8,9,10)/t13-,14-,15-;/m0./s1
InChIKeyXWARJIVGGOYBET-WDTSGDEMSA-N
XLogP2.59
TPSA147.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
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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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid;4-methylbenzenesulfonic acid?
The IUPAC name of 3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid;4-methylbenzenesulfonic acid (CID 87953521) is 3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid;4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid;4-methylbenzenesulfonic acid?
The canonical SMILES for 3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](c2cccc(C(=O)O)c2)CN1.
What is the InChIKey of 3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid;4-methylbenzenesulfonic acid?
The InChIKey is XWARJIVGGOYBET-WDTSGDEMSA-N. The full InChI is InChI=1S/C17H19N3O3.C7H8O3S/c18-9-14-5-2-6-20(14)16(21)15-8-13(10-19-15)11-3-1-4-12(7-11)17(22)23;1-6-2-4-7(5-3-6)11(8,9)10/h1,3-4,7,13-15,19H,2,5-6,8,10H2,(H,22,23);2-5H,1H3,(H,8,9,10)/t13-,14-,15-;/m0./s1.
What are the key properties of 3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid;4-methylbenzenesulfonic acid?
3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid;4-methylbenzenesulfonic acid has a molecular weight of 485.56 g/mol, XLogP of 2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87953521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).