3-[(3R,4S)-1-(4-chloro-2-hydroxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid

C17H23ClN2O4 — CID 72895478

IUPAC3-[(3R,4S)-1-(4-chloro-2-hydroxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid
SMILESCN(C)[C@H]1CCN(C(=O)c2ccc(Cl)cc2O)C[C@H]1CCC(=O)O
InChIInChI=1S/C17H23ClN2O4/c1-19(2)14-7-8-20(10-11(14)3-6-16(22)23)17(24)13-5-4-12(18)9-15(13)21/h4-5,9,11,14,21H,3,6-8,10H2,1-2H3,(H,22,23)/t11-,14+/m1/s1
InChIKeyLGWISVMUKAFVIO-RISCZKNCSA-N
MW354.83 g/mol
LogP2.30
Rot. Bonds5

About 3-[(3R,4S)-1-(4-chloro-2-hydroxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid

3-[(3R,4S)-1-(4-chloro-2-hydroxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid (PubChem CID 72895478) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is 3-[(3R,4S)-1-(4-chloro-2-hydroxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-1-(4-chloro-2-hydroxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid
PubChem CID72895478
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Name3-[(3R,4S)-1-(4-chloro-2-hydroxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid
SMILESCN(C)[C@H]1CCN(C(=O)c2ccc(Cl)cc2O)C[C@H]1CCC(=O)O
InChIInChI=1S/C17H23ClN2O4/c1-19(2)14-7-8-20(10-11(14)3-6-16(22)23)17(24)13-5-4-12(18)9-15(13)21/h4-5,9,11,14,21H,3,6-8,10H2,1-2H3,(H,22,23)/t11-,14+/m1/s1
InChIKeyLGWISVMUKAFVIO-RISCZKNCSA-N
XLogP2.30
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3R,4S)-4-(dimethylamino)-1-(2-methyl-5-sulfamoylbenzoyl)piperidin-3-yl]propanoic acid
CID 72838999
3-[(3S,4R)-1-(3-chloro-4-methoxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid
CID 133111817
(4-chloro-2-hydroxyphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 112697914
(4-chloro-2-hydroxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61227227
3-[(3R,4S)-4-(dimethylamino)-1-[3-(dimethylamino)benzoyl]piperidin-3-yl]propanoic acid
CID 72845367
(4-chloro-2-hydroxyphenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 63528702
(4-chloro-2-hydroxyphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 79026063
(4-chloro-2-hydroxyphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029566
(4-chloro-2-hydroxyphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916566
(4-chloro-2-hydroxyphenyl)-[4-(dimethylamino)azepan-1-yl]methanone
CID 56890134
3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
CID 118760371
3-[(3S,4R)-1-[(2,4-difluorophenyl)carbamoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
CID 133117449

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-(4-chloro-2-hydroxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-1-(4-chloro-2-hydroxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid (CID 72895478) is 3-[(3R,4S)-1-(4-chloro-2-hydroxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-1-(4-chloro-2-hydroxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-1-(4-chloro-2-hydroxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid is CN(C)[C@H]1CCN(C(=O)c2ccc(Cl)cc2O)C[C@H]1CCC(=O)O.
What is the InChIKey of 3-[(3R,4S)-1-(4-chloro-2-hydroxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid?
The InChIKey is LGWISVMUKAFVIO-RISCZKNCSA-N. The full InChI is InChI=1S/C17H23ClN2O4/c1-19(2)14-7-8-20(10-11(14)3-6-16(22)23)17(24)13-5-4-12(18)9-15(13)21/h4-5,9,11,14,21H,3,6-8,10H2,1-2H3,(H,22,23)/t11-,14+/m1/s1.
What are the key properties of 3-[(3R,4S)-1-(4-chloro-2-hydroxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid?
3-[(3R,4S)-1-(4-chloro-2-hydroxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid has a molecular weight of 354.83 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-(4-chloro-2-hydroxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 72895478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).