3-[(2S)-1-[2-(4-methylphenoxy)acetyl]piperidin-2-yl]propanoic acid

C17H23NO4 — CID 124696443

IUPAC3-[(2S)-1-[2-(4-methylphenoxy)acetyl]piperidin-2-yl]propanoic acid
SMILESCc1ccc(OCC(=O)N2CCCC[C@H]2CCC(=O)O)cc1
InChIInChI=1S/C17H23NO4/c1-13-5-8-15(9-6-13)22-12-16(19)18-11-3-2-4-14(18)7-10-17(20)21/h5-6,8-9,14H,2-4,7,10-12H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyCGJFAIGVQSDJGD-AWEZNQCLSA-N
MW305.37 g/mol
LogP2.62
Rot. Bonds6

About 3-[(2S)-1-[2-(4-methylphenoxy)acetyl]piperidin-2-yl]propanoic acid

3-[(2S)-1-[2-(4-methylphenoxy)acetyl]piperidin-2-yl]propanoic acid (PubChem CID 124696443) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 3-[(2S)-1-[2-(4-methylphenoxy)acetyl]piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-1-[2-(4-methylphenoxy)acetyl]piperidin-2-yl]propanoic acid
PubChem CID124696443
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name3-[(2S)-1-[2-(4-methylphenoxy)acetyl]piperidin-2-yl]propanoic acid
SMILESCc1ccc(OCC(=O)N2CCCC[C@H]2CCC(=O)O)cc1
InChIInChI=1S/C17H23NO4/c1-13-5-8-15(9-6-13)22-12-16(19)18-11-3-2-4-14(18)7-10-17(20)21/h5-6,8-9,14H,2-4,7,10-12H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyCGJFAIGVQSDJGD-AWEZNQCLSA-N
XLogP2.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methylphenoxy)-1-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]ethanone;hydrochloride
CID 52984439
N-[[(2R)-1-[2-(4-methylphenoxy)acetyl]piperidin-2-yl]methyl]methanesulfonamide
CID 31998085
3-[(2R)-1-[2-(4-ethoxyphenyl)acetyl]piperidin-2-yl]propanoic acid
CID 124683557
3-[(2S)-1-[2-(2-methoxyphenoxy)acetyl]piperidin-2-yl]propanoic acid
CID 125148961
3-[(2S)-1-[4-(2-amino-2-oxoethoxy)benzoyl]piperidin-2-yl]propanoic acid
CID 125118118
3-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]piperidin-2-yl]propanoic acid
CID 91842017
3-[1-(2-ethoxyacetyl)piperidin-2-yl]propanoic acid
CID 62217281
1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 116636124
2-[1-[2-(4-fluorophenoxy)acetyl]piperidin-2-yl]acetic acid
CID 61009964
1-(2-ethylpiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 78762202
3-[(2R)-1-[4-(4-methoxyphenyl)butanoyl]piperidin-2-yl]propanoic acid
CID 124686357
1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 116636305

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[2-(4-methylphenoxy)acetyl]piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S)-1-[2-(4-methylphenoxy)acetyl]piperidin-2-yl]propanoic acid (CID 124696443) is 3-[(2S)-1-[2-(4-methylphenoxy)acetyl]piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-1-[2-(4-methylphenoxy)acetyl]piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-1-[2-(4-methylphenoxy)acetyl]piperidin-2-yl]propanoic acid is Cc1ccc(OCC(=O)N2CCCC[C@H]2CCC(=O)O)cc1.
What is the InChIKey of 3-[(2S)-1-[2-(4-methylphenoxy)acetyl]piperidin-2-yl]propanoic acid?
The InChIKey is CGJFAIGVQSDJGD-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23NO4/c1-13-5-8-15(9-6-13)22-12-16(19)18-11-3-2-4-14(18)7-10-17(20)21/h5-6,8-9,14H,2-4,7,10-12H2,1H3,(H,20,21)/t14-/m0/s1.
What are the key properties of 3-[(2S)-1-[2-(4-methylphenoxy)acetyl]piperidin-2-yl]propanoic acid?
3-[(2S)-1-[2-(4-methylphenoxy)acetyl]piperidin-2-yl]propanoic acid has a molecular weight of 305.37 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[2-(4-methylphenoxy)acetyl]piperidin-2-yl]propanoic acid is sourced from PubChem (CID 124696443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).