2-[1-(2-chlorobenzoyl)piperidin-3-yl]-2-methylpropanoic acid

C16H20ClNO3 — CID 83198634

IUPAC2-[1-(2-chlorobenzoyl)piperidin-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(C(=O)c2ccccc2Cl)C1
InChIInChI=1S/C16H20ClNO3/c1-16(2,15(20)21)11-6-5-9-18(10-11)14(19)12-7-3-4-8-13(12)17/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,20,21)
InChIKeyDMIMUCYAOHPUMC-UHFFFAOYSA-N
MW309.79 g/mol
LogP3.30
Rot. Bonds3

About 2-[1-(2-chlorobenzoyl)piperidin-3-yl]-2-methylpropanoic acid

2-[1-(2-chlorobenzoyl)piperidin-3-yl]-2-methylpropanoic acid (PubChem CID 83198634) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 2-[1-(2-chlorobenzoyl)piperidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-(2-chlorobenzoyl)piperidin-3-yl]-2-methylpropanoic acid
PubChem CID83198634
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name2-[1-(2-chlorobenzoyl)piperidin-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(C(=O)c2ccccc2Cl)C1
InChIInChI=1S/C16H20ClNO3/c1-16(2,15(20)21)11-6-5-9-18(10-11)14(19)12-7-3-4-8-13(12)17/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,20,21)
InChIKeyDMIMUCYAOHPUMC-UHFFFAOYSA-N
XLogP3.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-chlorophenyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 668837
2-methyl-2-[1-(2-methyl-3-nitrobenzoyl)piperidin-3-yl]propanoic acid
CID 75442327
2-[1-(3-bromobenzoyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83198806
2-[1-(cyclopropanecarbonyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83198260
[3-(chloromethyl)piperidin-1-yl]-(2-chlorophenyl)methanone
CID 63392881
2-methyl-2-[1-(5-methylpyrazolo[1,5-a]pyridine-3-carbonyl)piperidin-3-yl]propanoic acid
CID 154844231
2-methyl-2-[1-(2H-triazole-4-carbonyl)piperidin-3-yl]propanoic acid
CID 83198185
2-[1-(6-bromopyridine-3-carbonyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83198667
(2-chlorophenyl)-(3-methyl-1,4-diazepan-1-yl)methanone
CID 82245120
[1-(2-chlorobenzoyl)piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 3436001
(2-chlorophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone
CID 63241686
(2-chlorophenyl)-[3-(ethoxymethyl)piperidin-1-yl]methanone
CID 110602773

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorobenzoyl)piperidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-(2-chlorobenzoyl)piperidin-3-yl]-2-methylpropanoic acid (CID 83198634) is 2-[1-(2-chlorobenzoyl)piperidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-(2-chlorobenzoyl)piperidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-(2-chlorobenzoyl)piperidin-3-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)C1CCCN(C(=O)c2ccccc2Cl)C1.
What is the InChIKey of 2-[1-(2-chlorobenzoyl)piperidin-3-yl]-2-methylpropanoic acid?
The InChIKey is DMIMUCYAOHPUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-16(2,15(20)21)11-6-5-9-18(10-11)14(19)12-7-3-4-8-13(12)17/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,20,21).
What are the key properties of 2-[1-(2-chlorobenzoyl)piperidin-3-yl]-2-methylpropanoic acid?
2-[1-(2-chlorobenzoyl)piperidin-3-yl]-2-methylpropanoic acid has a molecular weight of 309.79 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorobenzoyl)piperidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 83198634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).