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

C17H25ClN2O2 — CID 118760371

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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