3-[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonylbenzoic acid

C17H24N2O6S — CID 72860290

IUPAC3-[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonylbenzoic acid
SMILESCN(C)[C@H]1CCN(S(=O)(=O)c2cccc(C(=O)O)c2)C[C@H]1CCC(=O)O
InChIInChI=1S/C17H24N2O6S/c1-18(2)15-8-9-19(11-13(15)6-7-16(20)21)26(24,25)14-5-3-4-12(10-14)17(22)23/h3-5,10,13,15H,6-9,11H2,1-2H3,(H,20,21)(H,22,23)/t13-,15+/m1/s1
InChIKeyJJGUMXLCXNPVMQ-HIFRSBDPSA-N
MW384.45 g/mol
LogP1.19
Rot. Bonds7

About 3-[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonylbenzoic acid

3-[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 72860290) has the molecular formula C17H24N2O6S and a molecular weight of 384.45 g/mol. Its IUPAC name is 3-[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonylbenzoic acid
PubChem CID72860290
Molecular FormulaC17H24N2O6S
Molecular Weight384.45 g/mol
Exact Mass384.14
IUPAC Name3-[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonylbenzoic acid
SMILESCN(C)[C@H]1CCN(S(=O)(=O)c2cccc(C(=O)O)c2)C[C@H]1CCC(=O)O
InChIInChI=1S/C17H24N2O6S/c1-18(2)15-8-9-19(11-13(15)6-7-16(20)21)26(24,25)14-5-3-4-12(10-14)17(22)23/h3-5,10,13,15H,6-9,11H2,1-2H3,(H,20,21)(H,22,23)/t13-,15+/m1/s1
InChIKeyJJGUMXLCXNPVMQ-HIFRSBDPSA-N
XLogP1.19
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonylbenzoic acid with MolForge

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Related Compounds

3-[[(3S,4R)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid
CID 133122833
3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 167493964
3-(4-hydroxypiperidin-1-yl)sulfonylbenzoic acid
CID 16783100
3-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 79189026
3-(4-ethoxypiperidin-1-yl)sulfonylbenzoic acid
CID 61216502
3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid
CID 106835672
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid
CID 690608
3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylbenzoic acid
CID 141107133
3-[(3R)-3-aminopyrrolidin-1-yl]sulfonylbenzamide
CID 119962387
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzamide
CID 75431046
methyl 3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzoate
CID 47034018
1-[3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenyl]propan-1-one
CID 115965497

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 3-[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonylbenzoic acid (CID 72860290) is 3-[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 3-[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 3-[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonylbenzoic acid is CN(C)[C@H]1CCN(S(=O)(=O)c2cccc(C(=O)O)c2)C[C@H]1CCC(=O)O.
What is the InChIKey of 3-[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is JJGUMXLCXNPVMQ-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H24N2O6S/c1-18(2)15-8-9-19(11-13(15)6-7-16(20)21)26(24,25)14-5-3-4-12(10-14)17(22)23/h3-5,10,13,15H,6-9,11H2,1-2H3,(H,20,21)(H,22,23)/t13-,15+/m1/s1.
What are the key properties of 3-[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonylbenzoic acid?
3-[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 384.45 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 72860290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).