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

C16H22ClNO2 — CID 106818951

IUPAC3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-2-yl]propanoic acid
SMILESCc1ccc(CN2CCCCC2CCC(=O)O)cc1Cl
InChIInChI=1S/C16H22ClNO2/c1-12-5-6-13(10-15(12)17)11-18-9-3-2-4-14(18)7-8-16(19)20/h5-6,10,14H,2-4,7-9,11H2,1H3,(H,19,20)
InChIKeyXEZBFFPRHFYHBE-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.87
Rot. Bonds5

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

3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-2-yl]propanoic acid (PubChem CID 106818951) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-2-yl]propanoic acid
PubChem CID106818951
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-2-yl]propanoic acid
SMILESCc1ccc(CN2CCCCC2CCC(=O)O)cc1Cl
InChIInChI=1S/C16H22ClNO2/c1-12-5-6-13(10-15(12)17)11-18-9-3-2-4-14(18)7-8-16(19)20/h5-6,10,14H,2-4,7-9,11H2,1H3,(H,19,20)
InChIKeyXEZBFFPRHFYHBE-UHFFFAOYSA-N
XLogP3.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid
CID 65062672
3-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-2-yl]propanoic acid
CID 105372416
3-[1-[(3-fluorophenyl)methyl]piperidin-2-yl]propanoic acid
CID 62217691
N-[2-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-2-yl]ethyl]acetamide
CID 70775004
3-[1-[(4-cyanophenyl)methyl]pyrrolidin-2-yl]propanoic acid
CID 82183363
3-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-2-yl]propanoic acid
CID 62216991
3-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]propanoic acid
CID 84758629
2-[4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]acetic acid
CID 105345630
1-[1-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 120842701
2-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-2-yl]acetic acid
CID 83240966
3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-2-yl]propanoic acid
CID 62216318
3-[1-(pyridin-3-ylmethyl)piperidin-2-yl]propanoic acid
CID 62215820

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-2-yl]propanoic acid (CID 106818951) is 3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-2-yl]propanoic acid is Cc1ccc(CN2CCCCC2CCC(=O)O)cc1Cl.
What is the InChIKey of 3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-2-yl]propanoic acid?
The InChIKey is XEZBFFPRHFYHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-12-5-6-13(10-15(12)17)11-18-9-3-2-4-14(18)7-8-16(19)20/h5-6,10,14H,2-4,7-9,11H2,1H3,(H,19,20).
What are the key properties of 3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-2-yl]propanoic acid?
3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-2-yl]propanoic acid has a molecular weight of 295.81 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-2-yl]propanoic acid is sourced from PubChem (CID 106818951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).