(3R,4R)-1-(2,5-dimethylpyrazol-3-yl)sulfonyl-4-hydroxy-3-propylpiperidine-3-carboxylic acid

C14H23N3O5S — CID 163316183

IUPAC(3R,4R)-1-(2,5-dimethylpyrazol-3-yl)sulfonyl-4-hydroxy-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CN(S(=O)(=O)c2cc(C)nn2C)CC[C@H]1O
InChIInChI=1S/C14H23N3O5S/c1-4-6-14(13(19)20)9-17(7-5-11(14)18)23(21,22)12-8-10(2)15-16(12)3/h8,11,18H,4-7,9H2,1-3H3,(H,19,20)/t11-,14-/m1/s1
InChIKeyZLTBYISOAPPLNA-BXUZGUMPSA-N
MW345.42 g/mol
LogP0.35
Rot. Bonds5

About (3R,4R)-1-(2,5-dimethylpyrazol-3-yl)sulfonyl-4-hydroxy-3-propylpiperidine-3-carboxylic acid

(3R,4R)-1-(2,5-dimethylpyrazol-3-yl)sulfonyl-4-hydroxy-3-propylpiperidine-3-carboxylic acid (PubChem CID 163316183) has the molecular formula C14H23N3O5S and a molecular weight of 345.42 g/mol. Its IUPAC name is (3R,4R)-1-(2,5-dimethylpyrazol-3-yl)sulfonyl-4-hydroxy-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-(2,5-dimethylpyrazol-3-yl)sulfonyl-4-hydroxy-3-propylpiperidine-3-carboxylic acid
PubChem CID163316183
Molecular FormulaC14H23N3O5S
Molecular Weight345.42 g/mol
Exact Mass345.14
IUPAC Name(3R,4R)-1-(2,5-dimethylpyrazol-3-yl)sulfonyl-4-hydroxy-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CN(S(=O)(=O)c2cc(C)nn2C)CC[C@H]1O
InChIInChI=1S/C14H23N3O5S/c1-4-6-14(13(19)20)9-17(7-5-11(14)18)23(21,22)12-8-10(2)15-16(12)3/h8,11,18H,4-7,9H2,1-3H3,(H,19,20)/t11-,14-/m1/s1
InChIKeyZLTBYISOAPPLNA-BXUZGUMPSA-N
XLogP0.35
TPSA112.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(2,5-dimethylpyrazol-3-yl)sulfonyl-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-(2,5-dimethylpyrazol-3-yl)sulfonyl-4-hydroxy-3-propylpiperidine-3-carboxylic acid (CID 163316183) is (3R,4R)-1-(2,5-dimethylpyrazol-3-yl)sulfonyl-4-hydroxy-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-(2,5-dimethylpyrazol-3-yl)sulfonyl-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-(2,5-dimethylpyrazol-3-yl)sulfonyl-4-hydroxy-3-propylpiperidine-3-carboxylic acid is CCC[C@@]1(C(=O)O)CN(S(=O)(=O)c2cc(C)nn2C)CC[C@H]1O.
What is the InChIKey of (3R,4R)-1-(2,5-dimethylpyrazol-3-yl)sulfonyl-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
The InChIKey is ZLTBYISOAPPLNA-BXUZGUMPSA-N. The full InChI is InChI=1S/C14H23N3O5S/c1-4-6-14(13(19)20)9-17(7-5-11(14)18)23(21,22)12-8-10(2)15-16(12)3/h8,11,18H,4-7,9H2,1-3H3,(H,19,20)/t11-,14-/m1/s1.
What are the key properties of (3R,4R)-1-(2,5-dimethylpyrazol-3-yl)sulfonyl-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
(3R,4R)-1-(2,5-dimethylpyrazol-3-yl)sulfonyl-4-hydroxy-3-propylpiperidine-3-carboxylic acid has a molecular weight of 345.42 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(2,5-dimethylpyrazol-3-yl)sulfonyl-4-hydroxy-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 163316183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).