2-[1-[2-(2-methyl-5-propan-2-ylphenoxy)propanoyl]piperidin-4-yl]acetic acid

C20H29NO4 — CID 119178706

IUPAC2-[1-[2-(2-methyl-5-propan-2-ylphenoxy)propanoyl]piperidin-4-yl]acetic acid
SMILESCc1ccc(C(C)C)cc1OC(C)C(=O)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C20H29NO4/c1-13(2)17-6-5-14(3)18(12-17)25-15(4)20(24)21-9-7-16(8-10-21)11-19(22)23/h5-6,12-13,15-16H,7-11H2,1-4H3,(H,22,23)
InChIKeyRIAISDBWYBMKFJ-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.60
Rot. Bonds6

About 2-[1-[2-(2-methyl-5-propan-2-ylphenoxy)propanoyl]piperidin-4-yl]acetic acid

2-[1-[2-(2-methyl-5-propan-2-ylphenoxy)propanoyl]piperidin-4-yl]acetic acid (PubChem CID 119178706) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-[1-[2-(2-methyl-5-propan-2-ylphenoxy)propanoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(2-methyl-5-propan-2-ylphenoxy)propanoyl]piperidin-4-yl]acetic acid
PubChem CID119178706
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name2-[1-[2-(2-methyl-5-propan-2-ylphenoxy)propanoyl]piperidin-4-yl]acetic acid
SMILESCc1ccc(C(C)C)cc1OC(C)C(=O)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C20H29NO4/c1-13(2)17-6-5-14(3)18(12-17)25-15(4)20(24)21-9-7-16(8-10-21)11-19(22)23/h5-6,12-13,15-16H,7-11H2,1-4H3,(H,22,23)
InChIKeyRIAISDBWYBMKFJ-UHFFFAOYSA-N
XLogP3.60
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(dimethylamino)piperidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one
CID 60559753
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one;hydrochloride
CID 119412814
1-(2,6-dimethylmorpholin-4-yl)-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one
CID 112787778
2-[1-[2-(4-methoxyphenoxy)propanoyl]piperidin-4-yl]acetic acid
CID 119178547
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one
CID 119634031
2-[1-[2-(4-tert-butylphenoxy)propanoyl]piperidin-4-yl]acetic acid
CID 119177809
1-[2-(2,5-dimethylphenoxy)propanoyl]piperidine-4-carboxylic acid
CID 54793798
4-fluoro-N-[1-[2-(2-methyl-5-propan-2-ylphenoxy)propanoyl]piperidin-4-yl]benzenesulfonamide
CID 60511292
(2R)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one
CID 95301470
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one
CID 119651574
3-[4-[(2R)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid
CID 125151357
1-(4-benzylpiperidin-1-yl)-2-(4-chloro-2-methylphenoxy)propan-1-one
CID 4143277

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-methyl-5-propan-2-ylphenoxy)propanoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-(2-methyl-5-propan-2-ylphenoxy)propanoyl]piperidin-4-yl]acetic acid (CID 119178706) is 2-[1-[2-(2-methyl-5-propan-2-ylphenoxy)propanoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(2-methyl-5-propan-2-ylphenoxy)propanoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(2-methyl-5-propan-2-ylphenoxy)propanoyl]piperidin-4-yl]acetic acid is Cc1ccc(C(C)C)cc1OC(C)C(=O)N1CCC(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[2-(2-methyl-5-propan-2-ylphenoxy)propanoyl]piperidin-4-yl]acetic acid?
The InChIKey is RIAISDBWYBMKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-13(2)17-6-5-14(3)18(12-17)25-15(4)20(24)21-9-7-16(8-10-21)11-19(22)23/h5-6,12-13,15-16H,7-11H2,1-4H3,(H,22,23).
What are the key properties of 2-[1-[2-(2-methyl-5-propan-2-ylphenoxy)propanoyl]piperidin-4-yl]acetic acid?
2-[1-[2-(2-methyl-5-propan-2-ylphenoxy)propanoyl]piperidin-4-yl]acetic acid has a molecular weight of 347.46 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-methyl-5-propan-2-ylphenoxy)propanoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 119178706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).