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

C17H25NO2 — CID 83982703

IUPAC2-methyl-3-[1-[(4-methylphenyl)methyl]piperidin-3-yl]propanoic acid
SMILESCc1ccc(CN2CCCC(CC(C)C(=O)O)C2)cc1
InChIInChI=1S/C17H25NO2/c1-13-5-7-15(8-6-13)11-18-9-3-4-16(12-18)10-14(2)17(19)20/h5-8,14,16H,3-4,9-12H2,1-2H3,(H,19,20)
InChIKeyICLBKSHFPKNYJO-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.32
Rot. Bonds5

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

2-methyl-3-[1-[(4-methylphenyl)methyl]piperidin-3-yl]propanoic acid (PubChem CID 83982703) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 2-methyl-3-[1-[(4-methylphenyl)methyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[1-[(4-methylphenyl)methyl]piperidin-3-yl]propanoic acid
PubChem CID83982703
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name2-methyl-3-[1-[(4-methylphenyl)methyl]piperidin-3-yl]propanoic acid
SMILESCc1ccc(CN2CCCC(CC(C)C(=O)O)C2)cc1
InChIInChI=1S/C17H25NO2/c1-13-5-7-15(8-6-13)11-18-9-3-4-16(12-18)10-14(2)17(19)20/h5-8,14,16H,3-4,9-12H2,1-2H3,(H,19,20)
InChIKeyICLBKSHFPKNYJO-UHFFFAOYSA-N
XLogP3.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(ethylamino)propanoic acid
CID 83982571
4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]butan-2-one
CID 83982730
1-cyclopentyl-2-[1-[(4-methylphenyl)methyl]piperidin-3-yl]ethanamine
CID 83982714
2-methyl-3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]propanoic acid
CID 82323010
2-(methylamino)-2-[1-[(4-methylphenyl)methyl]piperidin-3-yl]acetic acid
CID 83982729
3-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methylpropanoic acid
CID 83980735
diethyl 2-[(1-benzylpiperidin-3-yl)methyl]propanedioate
CID 2780386
(3R)-3-methyl-1-[(4-methylphenyl)methyl]piperidine
CID 51531591
1-(1-benzylpiperidin-3-yl)-3-methylbutan-2-amine
CID 83982592
2-amino-2-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]acetic acid
CID 83980821
[1-[(4-methylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 2930824
1-amino-N-[2-[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]ethyl]cyclobutane-1-carboxamide
CID 95218861

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[1-[(4-methylphenyl)methyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 2-methyl-3-[1-[(4-methylphenyl)methyl]piperidin-3-yl]propanoic acid (CID 83982703) is 2-methyl-3-[1-[(4-methylphenyl)methyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[1-[(4-methylphenyl)methyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-[1-[(4-methylphenyl)methyl]piperidin-3-yl]propanoic acid is Cc1ccc(CN2CCCC(CC(C)C(=O)O)C2)cc1.
What is the InChIKey of 2-methyl-3-[1-[(4-methylphenyl)methyl]piperidin-3-yl]propanoic acid?
The InChIKey is ICLBKSHFPKNYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-13-5-7-15(8-6-13)11-18-9-3-4-16(12-18)10-14(2)17(19)20/h5-8,14,16H,3-4,9-12H2,1-2H3,(H,19,20).
What are the key properties of 2-methyl-3-[1-[(4-methylphenyl)methyl]piperidin-3-yl]propanoic acid?
2-methyl-3-[1-[(4-methylphenyl)methyl]piperidin-3-yl]propanoic acid has a molecular weight of 275.39 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[1-[(4-methylphenyl)methyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 83982703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).