3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid

C17H25ClN2O2 — CID 118760371

IUPAC3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
SMILESCN(C)[C@@H]1CCN(Cc2cccc(Cl)c2)C[C@@H]1CCC(=O)O
InChIInChI=1S/C17H25ClN2O2/c1-19(2)16-8-9-20(12-14(16)6-7-17(21)22)11-13-4-3-5-15(18)10-13/h3-5,10,14,16H,6-9,11-12H2,1-2H3,(H,21,22)/t14-,16+/m0/s1
InChIKeyBQNZQHQRARANRV-GOEBONIOSA-N
MW324.85 g/mol
LogP2.96
Rot. Bonds6

About 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid

3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid (PubChem CID 118760371) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
PubChem CID118760371
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Name3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
SMILESCN(C)[C@@H]1CCN(Cc2cccc(Cl)c2)C[C@@H]1CCC(=O)O
InChIInChI=1S/C17H25ClN2O2/c1-19(2)16-8-9-20(12-14(16)6-7-17(21)22)11-13-4-3-5-15(18)10-13/h3-5,10,14,16H,6-9,11-12H2,1-2H3,(H,21,22)/t14-,16+/m0/s1
InChIKeyBQNZQHQRARANRV-GOEBONIOSA-N
XLogP2.96
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(3S,4R)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid
CID 133122833
3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-(2-methoxyethyl)propanamide
CID 42382097
3-[(3S,4R)-1-benzyl-4-(dimethylamino)piperidin-3-yl]-N-cyclohexyl-N-methylpropanamide
CID 118755533
1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 51063843
(3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 28875744
1-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]ethanone
CID 83980928
3-[(3R,4S)-1-(4-chloro-2-hydroxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid
CID 72895478
3-[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonylbenzoic acid
CID 72860290
3-[(3S,4R)-4-(dimethylamino)-1-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperidin-3-yl]propanoic acid
CID 133117436
1-benzyl-N,N,3-trimethylpiperidin-4-amine
CID 71634856
[(3S,4R)-4-(dimethylamino)-1-[(3-ethoxyphenyl)methyl]piperidin-3-yl]methanol
CID 71830135
3-[(3R,4S)-4-(dimethylamino)-1-[3-(dimethylamino)benzoyl]piperidin-3-yl]propanoic acid
CID 72845367

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid (CID 118760371) is 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid is CN(C)[C@@H]1CCN(Cc2cccc(Cl)c2)C[C@@H]1CCC(=O)O.
What is the InChIKey of 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid?
The InChIKey is BQNZQHQRARANRV-GOEBONIOSA-N. The full InChI is InChI=1S/C17H25ClN2O2/c1-19(2)16-8-9-20(12-14(16)6-7-17(21)22)11-13-4-3-5-15(18)10-13/h3-5,10,14,16H,6-9,11-12H2,1-2H3,(H,21,22)/t14-,16+/m0/s1.
What are the key properties of 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid?
3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid has a molecular weight of 324.85 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 118760371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).