2-[1-[2-(4-ethylphenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid

C19H27NO3 — CID 120684662

IUPAC2-[1-[2-(4-ethylphenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid
SMILESCCc1ccc(C(C)(C)C(=O)N2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C19H27NO3/c1-4-14-5-7-16(8-6-14)19(2,3)18(23)20-11-9-15(10-12-20)13-17(21)22/h5-8,15H,4,9-13H2,1-3H3,(H,21,22)
InChIKeyFBLIFSHFEGKGRS-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.24
Rot. Bonds5

About 2-[1-[2-(4-ethylphenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid

2-[1-[2-(4-ethylphenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid (PubChem CID 120684662) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 2-[1-[2-(4-ethylphenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(4-ethylphenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid
PubChem CID120684662
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name2-[1-[2-(4-ethylphenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid
SMILESCCc1ccc(C(C)(C)C(=O)N2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C19H27NO3/c1-4-14-5-7-16(8-6-14)19(2,3)18(23)20-11-9-15(10-12-20)13-17(21)22/h5-8,15H,4,9-13H2,1-3H3,(H,21,22)
InChIKeyFBLIFSHFEGKGRS-UHFFFAOYSA-N
XLogP3.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-aminopiperidin-1-yl)-2-(4-ethylphenyl)-2-methylpropan-1-one
CID 119374869
2-[1-[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid
CID 120684699
2-[1-[2-(3-bromophenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid
CID 119178770
2-(4-ethylphenyl)-1-(3-hydroxypiperidin-1-yl)-2-methylpropan-1-one
CID 111824454
2-(4-aminophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropan-1-one
CID 80555880
2-(4-ethylphenyl)-2-methyl-1-(3-methylpiperazin-1-yl)propan-1-one
CID 119578542
4-[2-(4-ethylphenyl)-2-methylpropanoyl]morpholine-2-carboxylic acid
CID 119358140
1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 166612520
2-[4-(4-ethylphenyl)cyclohexyl]acetic acid
CID 82295361
2-[1-(3-amino-2,2-dimethylpropanoyl)piperidin-4-yl]acetic acid
CID 113307689
1-(4-aminopiperidin-1-yl)-2-methyl-2-(4-methylphenyl)propan-1-one;hydrochloride
CID 119373668
1-[(3aS,6aR)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-2-(4-ethylphenyl)-2-methylpropan-1-one
CID 136587230

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-ethylphenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-(4-ethylphenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid (CID 120684662) is 2-[1-[2-(4-ethylphenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(4-ethylphenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(4-ethylphenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid is CCc1ccc(C(C)(C)C(=O)N2CCC(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[1-[2-(4-ethylphenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid?
The InChIKey is FBLIFSHFEGKGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-4-14-5-7-16(8-6-14)19(2,3)18(23)20-11-9-15(10-12-20)13-17(21)22/h5-8,15H,4,9-13H2,1-3H3,(H,21,22).
What are the key properties of 2-[1-[2-(4-ethylphenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid?
2-[1-[2-(4-ethylphenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid has a molecular weight of 317.43 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-ethylphenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 120684662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).