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

C18H25ClN2O4 — CID 133111817

IUPAC3-[(3S,4R)-1-(3-chloro-4-methoxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid
SMILESCOc1ccc(C(=O)N2CC[C@@H](N(C)C)[C@@H](CCC(=O)O)C2)cc1Cl
InChIInChI=1S/C18H25ClN2O4/c1-20(2)15-8-9-21(11-13(15)5-7-17(22)23)18(24)12-4-6-16(25-3)14(19)10-12/h4,6,10,13,15H,5,7-9,11H2,1-3H3,(H,22,23)/t13-,15+/m0/s1
InChIKeyZRGTUKHJIDUPFO-DZGCQCFKSA-N
MW368.86 g/mol
LogP2.61
Rot. Bonds6

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

3-[(3S,4R)-1-(3-chloro-4-methoxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid (PubChem CID 133111817) has the molecular formula C18H25ClN2O4 and a molecular weight of 368.86 g/mol. Its IUPAC name is 3-[(3S,4R)-1-(3-chloro-4-methoxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S,4R)-1-(3-chloro-4-methoxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid
PubChem CID133111817
Molecular FormulaC18H25ClN2O4
Molecular Weight368.86 g/mol
Exact Mass368.15
IUPAC Name3-[(3S,4R)-1-(3-chloro-4-methoxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid
SMILESCOc1ccc(C(=O)N2CC[C@@H](N(C)C)[C@@H](CCC(=O)O)C2)cc1Cl
InChIInChI=1S/C18H25ClN2O4/c1-20(2)15-8-9-21(11-13(15)5-7-17(22)23)18(24)12-4-6-16(25-3)14(19)10-12/h4,6,10,13,15H,5,7-9,11H2,1-3H3,(H,22,23)/t13-,15+/m0/s1
InChIKeyZRGTUKHJIDUPFO-DZGCQCFKSA-N
XLogP2.61
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3S,4R)-1-(3-chloro-4-methoxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid with MolForge

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Related Compounds

3-[(3R,4S)-4-(dimethylamino)-1-[3-(dimethylamino)benzoyl]piperidin-3-yl]propanoic acid
CID 72845367
3-[(3R,4S)-1-(4-chloro-2-hydroxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid
CID 72895478
(3-chloro-4-pyrrolidin-1-ylphenyl)-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone
CID 72917623
3-[(3R,4S)-4-(dimethylamino)-1-(2-methyl-5-sulfamoylbenzoyl)piperidin-3-yl]propanoic acid
CID 72838999
(3,4-dimethoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749717
3-[1-[3-chloro-4-(difluoromethoxy)benzoyl]piperidin-3-yl]propanoic acid
CID 138056724
(3-chloro-4-methoxyphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 95970558
[3-(diethylamino)pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 110441411
[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone
CID 72868339
(3,4-dimethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55065169
3-[1-(3-chloro-4-iodobenzoyl)piperidin-3-yl]propanoic acid
CID 103219048
(3-chloro-4-iodophenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103533788

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-(3-chloro-4-methoxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S,4R)-1-(3-chloro-4-methoxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid (CID 133111817) is 3-[(3S,4R)-1-(3-chloro-4-methoxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S,4R)-1-(3-chloro-4-methoxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S,4R)-1-(3-chloro-4-methoxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid is COc1ccc(C(=O)N2CC[C@@H](N(C)C)[C@@H](CCC(=O)O)C2)cc1Cl.
What is the InChIKey of 3-[(3S,4R)-1-(3-chloro-4-methoxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid?
The InChIKey is ZRGTUKHJIDUPFO-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H25ClN2O4/c1-20(2)15-8-9-21(11-13(15)5-7-17(22)23)18(24)12-4-6-16(25-3)14(19)10-12/h4,6,10,13,15H,5,7-9,11H2,1-3H3,(H,22,23)/t13-,15+/m0/s1.
What are the key properties of 3-[(3S,4R)-1-(3-chloro-4-methoxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid?
3-[(3S,4R)-1-(3-chloro-4-methoxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid has a molecular weight of 368.86 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-1-(3-chloro-4-methoxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 133111817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).