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

C18H26N2O4 — CID 133122833

IUPAC3-[[(3S,4R)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid
SMILESCN(C)[C@@H]1CCN(Cc2cccc(C(=O)O)c2)C[C@@H]1CCC(=O)O
InChIInChI=1S/C18H26N2O4/c1-19(2)16-8-9-20(12-15(16)6-7-17(21)22)11-13-4-3-5-14(10-13)18(23)24/h3-5,10,15-16H,6-9,11-12H2,1-2H3,(H,21,22)(H,23,24)/t15-,16+/m0/s1
InChIKeyNGVKNZZGSXCCAE-JKSUJKDBSA-N
MW334.42 g/mol
LogP2.00
Rot. Bonds7

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

3-[[(3S,4R)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid (PubChem CID 133122833) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-[[(3S,4R)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3S,4R)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid
PubChem CID133122833
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name3-[[(3S,4R)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid
SMILESCN(C)[C@@H]1CCN(Cc2cccc(C(=O)O)c2)C[C@@H]1CCC(=O)O
InChIInChI=1S/C18H26N2O4/c1-19(2)16-8-9-20(12-15(16)6-7-17(21)22)11-13-4-3-5-14(10-13)18(23)24/h3-5,10,15-16H,6-9,11-12H2,1-2H3,(H,21,22)(H,23,24)/t15-,16+/m0/s1
InChIKeyNGVKNZZGSXCCAE-JKSUJKDBSA-N
XLogP2.00
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
CID 118760371
3-[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonylbenzoic acid
CID 72860290
3-[(3S,4R)-1-benzyl-4-(dimethylamino)piperidin-3-yl]-N-cyclohexyl-N-methylpropanamide
CID 118755533
3-[(3R,4S)-4-(dimethylamino)-1-[3-(dimethylamino)benzoyl]piperidin-3-yl]propanoic acid
CID 72845367
3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-(2-methoxyethyl)propanamide
CID 42382097
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737
3-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]benzoic acid
CID 136583635
3-[(3-acetamidopyrrolidin-1-yl)methyl]benzoic acid
CID 113402458
3-[(3S,4R)-4-(dimethylamino)-1-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperidin-3-yl]propanoic acid
CID 133117436
[(3S,4R)-4-(dimethylamino)-1-[(3-ethoxyphenyl)methyl]piperidin-3-yl]methanol
CID 71830135
3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid
CID 40801162
3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 42538371

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,4R)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(3S,4R)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid (CID 133122833) is 3-[[(3S,4R)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3S,4R)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(3S,4R)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid is CN(C)[C@@H]1CCN(Cc2cccc(C(=O)O)c2)C[C@@H]1CCC(=O)O.
What is the InChIKey of 3-[[(3S,4R)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is NGVKNZZGSXCCAE-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-19(2)16-8-9-20(12-15(16)6-7-17(21)22)11-13-4-3-5-14(10-13)18(23)24/h3-5,10,15-16H,6-9,11-12H2,1-2H3,(H,21,22)(H,23,24)/t15-,16+/m0/s1.
What are the key properties of 3-[[(3S,4R)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid?
3-[[(3S,4R)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 334.42 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S,4R)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 133122833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).