(2R)-1-[(3S)-1-(3-methylsulfonylazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxylic acid

C15H25N3O7S2 — CID 138466850

IUPAC(2R)-1-[(3S)-1-(3-methylsulfonylazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCS(=O)(=O)C1CN(S(=O)(=O)N2CCC[C@H](C(=O)N3CCC[C@@H]3C(=O)O)C2)C1
InChIInChI=1S/C15H25N3O7S2/c1-26(22,23)12-9-17(10-12)27(24,25)16-6-2-4-11(8-16)14(19)18-7-3-5-13(18)15(20)21/h11-13H,2-10H2,1H3,(H,20,21)/t11-,13+/m0/s1
InChIKeyQNLIJLMZLREANY-WCQYABFASA-N
MW423.51 g/mol
LogP-1.25
Rot. Bonds5

About (2R)-1-[(3S)-1-(3-methylsulfonylazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(3S)-1-(3-methylsulfonylazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 138466850) has the molecular formula C15H25N3O7S2 and a molecular weight of 423.51 g/mol. Its IUPAC name is (2R)-1-[(3S)-1-(3-methylsulfonylazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(3S)-1-(3-methylsulfonylazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID138466850
Molecular FormulaC15H25N3O7S2
Molecular Weight423.51 g/mol
Exact Mass423.11
IUPAC Name(2R)-1-[(3S)-1-(3-methylsulfonylazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCS(=O)(=O)C1CN(S(=O)(=O)N2CCC[C@H](C(=O)N3CCC[C@@H]3C(=O)O)C2)C1
InChIInChI=1S/C15H25N3O7S2/c1-26(22,23)12-9-17(10-12)27(24,25)16-6-2-4-11(8-16)14(19)18-7-3-5-13(18)15(20)21/h11-13H,2-10H2,1H3,(H,20,21)/t11-,13+/m0/s1
InChIKeyQNLIJLMZLREANY-WCQYABFASA-N
XLogP-1.25
TPSA132.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 5-1.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-methylsulfonylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 43355611
1-(1-ethylsulfonylpiperidine-3-carbonyl)piperidine-2-carboxylic acid
CID 119137754
1-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355764
(2R)-1-(cyclopentanecarbonyl)pyrrolidine-2-carboxylic acid
CID 28820041
(3R)-4-[(3R)-1-methylsulfonylpiperidine-3-carbonyl]morpholine-3-carboxylic acid
CID 124513398
(2S)-1-(1-acetylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 61137336
(3R)-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxylic acid
CID 28784068
(2S)-4-hydroxy-1-(1-methylsulfonylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 61151967
1-(1-acetylpiperidine-3-carbonyl)piperidine-2-carboxylic acid
CID 43171073
1-(cycloheptanecarbonyl)azepane-2-carboxylic acid
CID 64560695
1-(cyclohexanecarbonyl)azocane-2-carboxylic acid
CID 114239738
(2S)-1-(cyclohexanecarbonyl)piperidine-2-carboxylic acid
CID 42083438

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3S)-1-(3-methylsulfonylazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(3S)-1-(3-methylsulfonylazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxylic acid (CID 138466850) is (2R)-1-[(3S)-1-(3-methylsulfonylazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(3S)-1-(3-methylsulfonylazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(3S)-1-(3-methylsulfonylazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxylic acid is CS(=O)(=O)C1CN(S(=O)(=O)N2CCC[C@H](C(=O)N3CCC[C@@H]3C(=O)O)C2)C1.
What is the InChIKey of (2R)-1-[(3S)-1-(3-methylsulfonylazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QNLIJLMZLREANY-WCQYABFASA-N. The full InChI is InChI=1S/C15H25N3O7S2/c1-26(22,23)12-9-17(10-12)27(24,25)16-6-2-4-11(8-16)14(19)18-7-3-5-13(18)15(20)21/h11-13H,2-10H2,1H3,(H,20,21)/t11-,13+/m0/s1.
What are the key properties of (2R)-1-[(3S)-1-(3-methylsulfonylazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[(3S)-1-(3-methylsulfonylazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 423.51 g/mol, XLogP of -1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3S)-1-(3-methylsulfonylazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 138466850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).