butyl N-[1-(adamantane-1-carbonyl)piperidin-4-yl]carbamate

C21H34N2O3 — CID 108567255

IUPACbutyl N-[1-(adamantane-1-carbonyl)piperidin-4-yl]carbamate
SMILESCCCCOC(=O)NC1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H34N2O3/c1-2-3-8-26-20(25)22-18-4-6-23(7-5-18)19(24)21-12-15-9-16(13-21)11-17(10-15)14-21/h15-18H,2-14H2,1H3,(H,22,25)
InChIKeyXPJPSPRFNQCAGS-UHFFFAOYSA-N
MW362.51 g/mol
LogP3.72
Rot. Bonds5

About butyl N-[1-(adamantane-1-carbonyl)piperidin-4-yl]carbamate

butyl N-[1-(adamantane-1-carbonyl)piperidin-4-yl]carbamate (PubChem CID 108567255) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is butyl N-[1-(adamantane-1-carbonyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[1-(adamantane-1-carbonyl)piperidin-4-yl]carbamate
PubChem CID108567255
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC Namebutyl N-[1-(adamantane-1-carbonyl)piperidin-4-yl]carbamate
SMILESCCCCOC(=O)NC1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H34N2O3/c1-2-3-8-26-20(25)22-18-4-6-23(7-5-18)19(24)21-12-15-9-16(13-21)11-17(10-15)14-21/h15-18H,2-14H2,1H3,(H,22,25)
InChIKeyXPJPSPRFNQCAGS-UHFFFAOYSA-N
XLogP3.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 53.72
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-(adamantane-1-carbonyl)piperidin-4-yl]carbamate?
The IUPAC name of butyl N-[1-(adamantane-1-carbonyl)piperidin-4-yl]carbamate (CID 108567255) is butyl N-[1-(adamantane-1-carbonyl)piperidin-4-yl]carbamate.
What is the SMILES notation for butyl N-[1-(adamantane-1-carbonyl)piperidin-4-yl]carbamate?
The canonical SMILES for butyl N-[1-(adamantane-1-carbonyl)piperidin-4-yl]carbamate is CCCCOC(=O)NC1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of butyl N-[1-(adamantane-1-carbonyl)piperidin-4-yl]carbamate?
The InChIKey is XPJPSPRFNQCAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O3/c1-2-3-8-26-20(25)22-18-4-6-23(7-5-18)19(24)21-12-15-9-16(13-21)11-17(10-15)14-21/h15-18H,2-14H2,1H3,(H,22,25).
What are the key properties of butyl N-[1-(adamantane-1-carbonyl)piperidin-4-yl]carbamate?
butyl N-[1-(adamantane-1-carbonyl)piperidin-4-yl]carbamate has a molecular weight of 362.51 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[1-(adamantane-1-carbonyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 108567255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).