[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] adamantane-1-carboxylate

C25H33NO3 — CID 3933058

IUPAC[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H33NO3/c27-23(26-8-6-19(7-9-26)10-18-4-2-1-3-5-18)17-29-24(28)25-14-20-11-21(15-25)13-22(12-20)16-25/h1-5,19-22H,6-17H2
InChIKeyLVEFABYKZNZCPG-UHFFFAOYSA-N
MW395.54 g/mol
LogP4.23
Rot. Bonds5

About [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] adamantane-1-carboxylate

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 3933058) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] adamantane-1-carboxylate
PubChem CID3933058
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H33NO3/c27-23(26-8-6-19(7-9-26)10-18-4-2-1-3-5-18)17-29-24(28)25-14-20-11-21(15-25)13-22(12-20)16-25/h1-5,19-22H,6-17H2
InChIKeyLVEFABYKZNZCPG-UHFFFAOYSA-N
XLogP4.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-benzylpiperidin-1-yl)-2-[2-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]ethoxy]ethoxy]ethanone
CID 21053636
1-(4-benzylpiperidin-1-yl)-2-cyclopentylethanone
CID 127122886
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-phenylbenzoate
CID 23827029
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] pyridine-4-carboxylate
CID 2350843
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2391512
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2589438
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 2362965
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 8523991
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate
CID 2338180
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 1,3-benzothiazole-2-carboxylate
CID 2338941
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
CID 2358006
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 5078651

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] adamantane-1-carboxylate (CID 3933058) is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] adamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is LVEFABYKZNZCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO3/c27-23(26-8-6-19(7-9-26)10-18-4-2-1-3-5-18)17-29-24(28)25-14-20-11-21(15-25)13-22(12-20)16-25/h1-5,19-22H,6-17H2.
What are the key properties of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] adamantane-1-carboxylate?
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 395.54 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 3933058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).