1-[4-(3-acetylphenoxy)butanoyl]piperidine-4-carboxylic acid

C18H23NO5 — CID 119166436

IUPAC1-[4-(3-acetylphenoxy)butanoyl]piperidine-4-carboxylic acid
SMILESCC(=O)c1cccc(OCCCC(=O)N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C18H23NO5/c1-13(20)15-4-2-5-16(12-15)24-11-3-6-17(21)19-9-7-14(8-10-19)18(22)23/h2,4-5,12,14H,3,6-11H2,1H3,(H,22,23)
InChIKeyZJPKQOLRIDKGKJ-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.37
Rot. Bonds7

About 1-[4-(3-acetylphenoxy)butanoyl]piperidine-4-carboxylic acid

1-[4-(3-acetylphenoxy)butanoyl]piperidine-4-carboxylic acid (PubChem CID 119166436) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 1-[4-(3-acetylphenoxy)butanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3-acetylphenoxy)butanoyl]piperidine-4-carboxylic acid
PubChem CID119166436
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name1-[4-(3-acetylphenoxy)butanoyl]piperidine-4-carboxylic acid
SMILESCC(=O)c1cccc(OCCCC(=O)N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C18H23NO5/c1-13(20)15-4-2-5-16(12-15)24-11-3-6-17(21)19-9-7-14(8-10-19)18(22)23/h2,4-5,12,14H,3,6-11H2,1H3,(H,22,23)
InChIKeyZJPKQOLRIDKGKJ-UHFFFAOYSA-N
XLogP2.37
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3-acetylphenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one
CID 119647391
1-[3-(3-carbamoylphenoxy)propanoyl]piperidine-4-carboxylic acid
CID 119349211
1-[2-[[2-(3-acetylphenoxy)acetyl]-methylamino]acetyl]piperidine-4-carboxylic acid
CID 119236211
4-(3-acetylphenoxy)-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119492322
1-[3-(3-bromophenoxy)propanoyl]piperidine-4-carboxylic acid
CID 43238981
4-(3-acetylphenoxy)-1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]butan-1-one
CID 120748950
1-[4-(3-acetylphenoxy)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169213
(3S,6S)-1-[4-(3-acetylphenoxy)butanoyl]-6-methylpiperidine-3-carboxamide
CID 94820120
(3S,6R)-1-[4-(3-acetylphenoxy)butanoyl]-6-methylpiperidine-3-carboxamide
CID 94820119
2-(3-acetylphenoxy)-1-(4-aminopiperidin-1-yl)ethanone
CID 119376034
1-[4-(4-acetylphenoxy)butanoyl]-N-methylpiperidine-4-carboxamide
CID 134041995
4-(3-fluorophenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119563084

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-acetylphenoxy)butanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-(3-acetylphenoxy)butanoyl]piperidine-4-carboxylic acid (CID 119166436) is 1-[4-(3-acetylphenoxy)butanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-(3-acetylphenoxy)butanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-(3-acetylphenoxy)butanoyl]piperidine-4-carboxylic acid is CC(=O)c1cccc(OCCCC(=O)N2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 1-[4-(3-acetylphenoxy)butanoyl]piperidine-4-carboxylic acid?
The InChIKey is ZJPKQOLRIDKGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-13(20)15-4-2-5-16(12-15)24-11-3-6-17(21)19-9-7-14(8-10-19)18(22)23/h2,4-5,12,14H,3,6-11H2,1H3,(H,22,23).
What are the key properties of 1-[4-(3-acetylphenoxy)butanoyl]piperidine-4-carboxylic acid?
1-[4-(3-acetylphenoxy)butanoyl]piperidine-4-carboxylic acid has a molecular weight of 333.38 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-acetylphenoxy)butanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119166436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).