4-[[1-(adamantane-1-carbonyl)piperidin-4-yl]methoxy]benzoic acid

C24H31NO4 — CID 24771373

IUPAC4-[[1-(adamantane-1-carbonyl)piperidin-4-yl]methoxy]benzoic acid
SMILESO=C(O)c1ccc(OCC2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C24H31NO4/c26-22(27)20-1-3-21(4-2-20)29-15-16-5-7-25(8-6-16)23(28)24-12-17-9-18(13-24)11-19(10-17)14-24/h1-4,16-19H,5-15H2,(H,26,27)
InChIKeyHUNDOIXEEYHSBW-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.22
Rot. Bonds5

About 4-[[1-(adamantane-1-carbonyl)piperidin-4-yl]methoxy]benzoic acid

4-[[1-(adamantane-1-carbonyl)piperidin-4-yl]methoxy]benzoic acid (PubChem CID 24771373) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is 4-[[1-(adamantane-1-carbonyl)piperidin-4-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[1-(adamantane-1-carbonyl)piperidin-4-yl]methoxy]benzoic acid
PubChem CID24771373
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name4-[[1-(adamantane-1-carbonyl)piperidin-4-yl]methoxy]benzoic acid
SMILESO=C(O)c1ccc(OCC2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C24H31NO4/c26-22(27)20-1-3-21(4-2-20)29-15-16-5-7-25(8-6-16)23(28)24-12-17-9-18(13-24)11-19(10-17)14-24/h1-4,16-19H,5-15H2,(H,26,27)
InChIKeyHUNDOIXEEYHSBW-UHFFFAOYSA-N
XLogP4.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-phenoxyethanone
CID 51292586
N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-2-phenoxyacetamide
CID 108555861
4-[[4-(methoxymethyl)cyclohexyl]methoxy]benzoic acid
CID 71350280
(1-aminocyclopentyl)-[4-(phenoxymethyl)piperidin-1-yl]methanone
CID 119304906
methyl 4-[1-(adamantane-1-carbonyl)piperidin-4-yl]oxybenzoate
CID 10905377
4-[(3-methylcyclohexyl)methoxy]benzoic acid
CID 114197046
4-[[4-(trifluoromethoxy)phenoxy]methyl]piperidine-1-carboxylic acid
CID 139832833
[4-(cyclopropylmethoxy)phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119645875
4-[[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]methyl]piperidine-1-carboxylic acid
CID 87480296
CID 20801782
CID 20801782
phenyl 4-(adamantane-1-carbonyl)piperazine-1-carboxylate
CID 51294878
1-adamantyl-(4-aminopiperidin-1-yl)methanone;hydrochloride
CID 110204181

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(adamantane-1-carbonyl)piperidin-4-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[1-(adamantane-1-carbonyl)piperidin-4-yl]methoxy]benzoic acid (CID 24771373) is 4-[[1-(adamantane-1-carbonyl)piperidin-4-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[1-(adamantane-1-carbonyl)piperidin-4-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[1-(adamantane-1-carbonyl)piperidin-4-yl]methoxy]benzoic acid is O=C(O)c1ccc(OCC2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1.
What is the InChIKey of 4-[[1-(adamantane-1-carbonyl)piperidin-4-yl]methoxy]benzoic acid?
The InChIKey is HUNDOIXEEYHSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c26-22(27)20-1-3-21(4-2-20)29-15-16-5-7-25(8-6-16)23(28)24-12-17-9-18(13-24)11-19(10-17)14-24/h1-4,16-19H,5-15H2,(H,26,27).
What are the key properties of 4-[[1-(adamantane-1-carbonyl)piperidin-4-yl]methoxy]benzoic acid?
4-[[1-(adamantane-1-carbonyl)piperidin-4-yl]methoxy]benzoic acid has a molecular weight of 397.52 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(adamantane-1-carbonyl)piperidin-4-yl]methoxy]benzoic acid is sourced from PubChem (CID 24771373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).