butyl N-[1-[2-(1-adamantyl)acetyl]piperidin-4-yl]carbamate

C22H36N2O3 — CID 108564234

IUPACbutyl N-[1-[2-(1-adamantyl)acetyl]piperidin-4-yl]carbamate
SMILESCCCCOC(=O)NC1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C22H36N2O3/c1-2-3-8-27-21(26)23-19-4-6-24(7-5-19)20(25)15-22-12-16-9-17(13-22)11-18(10-16)14-22/h16-19H,2-15H2,1H3,(H,23,26)
InChIKeyRVSIQAJFNJNAGC-UHFFFAOYSA-N
MW376.54 g/mol
LogP4.11
Rot. Bonds6

About butyl N-[1-[2-(1-adamantyl)acetyl]piperidin-4-yl]carbamate

butyl N-[1-[2-(1-adamantyl)acetyl]piperidin-4-yl]carbamate (PubChem CID 108564234) has the molecular formula C22H36N2O3 and a molecular weight of 376.54 g/mol. Its IUPAC name is butyl N-[1-[2-(1-adamantyl)acetyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[1-[2-(1-adamantyl)acetyl]piperidin-4-yl]carbamate
PubChem CID108564234
Molecular FormulaC22H36N2O3
Molecular Weight376.54 g/mol
Exact Mass376.27
IUPAC Namebutyl N-[1-[2-(1-adamantyl)acetyl]piperidin-4-yl]carbamate
SMILESCCCCOC(=O)NC1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C22H36N2O3/c1-2-3-8-27-21(26)23-19-4-6-24(7-5-19)20(25)15-22-12-16-9-17(13-22)11-18(10-16)14-22/h16-19H,2-15H2,1H3,(H,23,26)
InChIKeyRVSIQAJFNJNAGC-UHFFFAOYSA-N
XLogP4.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-[1-[2-(1-adamantyl)acetyl]piperidin-4-yl]carbamate?
The IUPAC name of butyl N-[1-[2-(1-adamantyl)acetyl]piperidin-4-yl]carbamate (CID 108564234) is butyl N-[1-[2-(1-adamantyl)acetyl]piperidin-4-yl]carbamate.
What is the SMILES notation for butyl N-[1-[2-(1-adamantyl)acetyl]piperidin-4-yl]carbamate?
The canonical SMILES for butyl N-[1-[2-(1-adamantyl)acetyl]piperidin-4-yl]carbamate is CCCCOC(=O)NC1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of butyl N-[1-[2-(1-adamantyl)acetyl]piperidin-4-yl]carbamate?
The InChIKey is RVSIQAJFNJNAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O3/c1-2-3-8-27-21(26)23-19-4-6-24(7-5-19)20(25)15-22-12-16-9-17(13-22)11-18(10-16)14-22/h16-19H,2-15H2,1H3,(H,23,26).
What are the key properties of butyl N-[1-[2-(1-adamantyl)acetyl]piperidin-4-yl]carbamate?
butyl N-[1-[2-(1-adamantyl)acetyl]piperidin-4-yl]carbamate has a molecular weight of 376.54 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[1-[2-(1-adamantyl)acetyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 108564234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).