(2R)-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid

C16H23NO4S — CID 42035725

IUPAC(2R)-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid
SMILESC[C@@H](CS(=O)(=O)N1CCC(Cc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C16H23NO4S/c1-13(16(18)19)12-22(20,21)17-9-7-15(8-10-17)11-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyBUCINGIJOCCXCN-ZDUSSCGKSA-N
MW325.43 g/mol
LogP1.99
Rot. Bonds6

About (2R)-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid

(2R)-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid (PubChem CID 42035725) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is (2R)-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid
PubChem CID42035725
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name(2R)-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid
SMILESC[C@@H](CS(=O)(=O)N1CCC(Cc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C16H23NO4S/c1-13(16(18)19)12-22(20,21)17-9-7-15(8-10-17)11-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyBUCINGIJOCCXCN-ZDUSSCGKSA-N
XLogP1.99
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid?
The IUPAC name of (2R)-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid (CID 42035725) is (2R)-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid.
What is the SMILES notation for (2R)-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid?
The canonical SMILES for (2R)-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid is C[C@@H](CS(=O)(=O)N1CCC(Cc2ccccc2)CC1)C(=O)O.
What is the InChIKey of (2R)-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid?
The InChIKey is BUCINGIJOCCXCN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-13(16(18)19)12-22(20,21)17-9-7-15(8-10-17)11-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (2R)-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid?
(2R)-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid has a molecular weight of 325.43 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid is sourced from PubChem (CID 42035725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).