(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

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Related Compounds

3-(4-benzylpiperidin-1-yl)-2-methylpropanoic acid
CID 43538761
methyl 2-(4-benzylpiperidin-1-yl)sulfonylacetate
CID 22052581
(2R)-2-benzyl-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid
CID 139786968
4-benzyl-1-(chloromethylsulfonyl)piperidine
CID 63666156
2-(4-benzylpiperidin-1-yl)propanoic acid
CID 20986530
4-benzyl-1-propan-2-ylpiperidine
CID 22959492
2-(4-benzylpiperidin-1-yl)-1-phenylpropan-1-one
CID 45258253
1-(4-benzylpiperidin-1-yl)-2-methyl-3-(methylamino)propan-1-one
CID 79196158
3-(4-benzylpiperidin-1-yl)-2-methylpropanehydrazide
CID 63573249
4-[(1-methylsulfonylpiperidin-4-yl)methyl]benzoic acid
CID 90488105
2-(1-benzylsulfonylpiperidin-4-yl)acetic acid
CID 78980334
(3S,5S)-1-(4-benzylpiperidin-1-yl)sulfonyl-3,5-dimethylpiperidine
CID 39977519

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).