2-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid

C17H24ClNO2 — CID 106819036

IUPAC2-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
SMILESCc1ccc(CN2CCCC(C(C)(C)C(=O)O)C2)cc1Cl
InChIInChI=1S/C17H24ClNO2/c1-12-6-7-13(9-15(12)18)10-19-8-4-5-14(11-19)17(2,3)16(20)21/h6-7,9,14H,4-5,8,10-11H2,1-3H3,(H,20,21)
InChIKeyDVPRVUJKJMOTKU-UHFFFAOYSA-N
MW309.84 g/mol
LogP3.97
Rot. Bonds4

About 2-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid

2-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid (PubChem CID 106819036) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is 2-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
PubChem CID106819036
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Name2-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
SMILESCc1ccc(CN2CCCC(C(C)(C)C(=O)O)C2)cc1Cl
InChIInChI=1S/C17H24ClNO2/c1-12-6-7-13(9-15(12)18)10-19-8-4-5-14(11-19)17(2,3)16(20)21/h6-7,9,14H,4-5,8,10-11H2,1-3H3,(H,20,21)
InChIKeyDVPRVUJKJMOTKU-UHFFFAOYSA-N
XLogP3.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid (CID 106819036) is 2-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid is Cc1ccc(CN2CCCC(C(C)(C)C(=O)O)C2)cc1Cl.
What is the InChIKey of 2-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid?
The InChIKey is DVPRVUJKJMOTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-12-6-7-13(9-15(12)18)10-19-8-4-5-14(11-19)17(2,3)16(20)21/h6-7,9,14H,4-5,8,10-11H2,1-3H3,(H,20,21).
What are the key properties of 2-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid?
2-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid has a molecular weight of 309.84 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 106819036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).