3-[1-(5-chloro-2-methylbenzoyl)piperidin-4-yl]propanoic acid

C16H20ClNO3 — CID 82877917

IUPAC3-[1-(5-chloro-2-methylbenzoyl)piperidin-4-yl]propanoic acid
SMILESCc1ccc(Cl)cc1C(=O)N1CCC(CCC(=O)O)CC1
InChIInChI=1S/C16H20ClNO3/c1-11-2-4-13(17)10-14(11)16(21)18-8-6-12(7-9-18)3-5-15(19)20/h2,4,10,12H,3,5-9H2,1H3,(H,19,20)
InChIKeyBERAVYXPMSHZTC-UHFFFAOYSA-N
MW309.79 g/mol
LogP3.37
Rot. Bonds4

About 3-[1-(5-chloro-2-methylbenzoyl)piperidin-4-yl]propanoic acid

3-[1-(5-chloro-2-methylbenzoyl)piperidin-4-yl]propanoic acid (PubChem CID 82877917) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 3-[1-(5-chloro-2-methylbenzoyl)piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(5-chloro-2-methylbenzoyl)piperidin-4-yl]propanoic acid
PubChem CID82877917
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name3-[1-(5-chloro-2-methylbenzoyl)piperidin-4-yl]propanoic acid
SMILESCc1ccc(Cl)cc1C(=O)N1CCC(CCC(=O)O)CC1
InChIInChI=1S/C16H20ClNO3/c1-11-2-4-13(17)10-14(11)16(21)18-8-6-12(7-9-18)3-5-15(19)20/h2,4,10,12H,3,5-9H2,1H3,(H,19,20)
InChIKeyBERAVYXPMSHZTC-UHFFFAOYSA-N
XLogP3.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(2-aminoethyl)piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone
CID 82883937
(5-chloro-2-methylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
CID 82884011
3-[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]propanoic acid
CID 62218001
3-[1-(2-bromo-4-chlorobenzoyl)piperidin-4-yl]propanoic acid
CID 107986609
3-[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]propanoic acid
CID 117002604
3-[1-(2-hydroxybenzoyl)piperidin-4-yl]propanoic acid
CID 62216443
3-[1-(2-chloro-4-methylbenzoyl)pyrrolidin-3-yl]propanoic acid
CID 106860665
3-[1-(2,4-dihydroxybenzoyl)piperidin-4-yl]propanoic acid
CID 62218166
3-[1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]propanoic acid
CID 115923902
(5-chloro-2-fluorophenyl)-[4-(2-methoxyethyl)piperidin-1-yl]methanone
CID 53150855
3-[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]propanoic acid
CID 81265149
3-[1-[2-methyl-5-(trifluoromethyl)benzoyl]piperidin-3-yl]propanoic acid
CID 91795487

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-chloro-2-methylbenzoyl)piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-(5-chloro-2-methylbenzoyl)piperidin-4-yl]propanoic acid (CID 82877917) is 3-[1-(5-chloro-2-methylbenzoyl)piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(5-chloro-2-methylbenzoyl)piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(5-chloro-2-methylbenzoyl)piperidin-4-yl]propanoic acid is Cc1ccc(Cl)cc1C(=O)N1CCC(CCC(=O)O)CC1.
What is the InChIKey of 3-[1-(5-chloro-2-methylbenzoyl)piperidin-4-yl]propanoic acid?
The InChIKey is BERAVYXPMSHZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-11-2-4-13(17)10-14(11)16(21)18-8-6-12(7-9-18)3-5-15(19)20/h2,4,10,12H,3,5-9H2,1H3,(H,19,20).
What are the key properties of 3-[1-(5-chloro-2-methylbenzoyl)piperidin-4-yl]propanoic acid?
3-[1-(5-chloro-2-methylbenzoyl)piperidin-4-yl]propanoic acid has a molecular weight of 309.79 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-chloro-2-methylbenzoyl)piperidin-4-yl]propanoic acid is sourced from PubChem (CID 82877917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).