2-adamantyl-[2-(chloromethyl)piperidin-1-yl]methanone

C17H26ClNO — CID 81100272

IUPAC2-adamantyl-[2-(chloromethyl)piperidin-1-yl]methanone
SMILESO=C(C1C2CC3CC(C2)CC1C3)N1CCCCC1CCl
InChIInChI=1S/C17H26ClNO/c18-10-15-3-1-2-4-19(15)17(20)16-13-6-11-5-12(8-13)9-14(16)7-11/h11-16H,1-10H2
InChIKeyRGRLXHKYKDKLGU-UHFFFAOYSA-N
MW295.85 g/mol
LogP3.68
Rot. Bonds2

About 2-adamantyl-[2-(chloromethyl)piperidin-1-yl]methanone

2-adamantyl-[2-(chloromethyl)piperidin-1-yl]methanone (PubChem CID 81100272) has the molecular formula C17H26ClNO and a molecular weight of 295.85 g/mol. Its IUPAC name is 2-adamantyl-[2-(chloromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name2-adamantyl-[2-(chloromethyl)piperidin-1-yl]methanone
PubChem CID81100272
Molecular FormulaC17H26ClNO
Molecular Weight295.85 g/mol
Exact Mass295.17
IUPAC Name2-adamantyl-[2-(chloromethyl)piperidin-1-yl]methanone
SMILESO=C(C1C2CC3CC(C2)CC1C3)N1CCCCC1CCl
InChIInChI=1S/C17H26ClNO/c18-10-15-3-1-2-4-19(15)17(20)16-13-6-11-5-12(8-13)9-14(16)7-11/h11-16H,1-10H2
InChIKeyRGRLXHKYKDKLGU-UHFFFAOYSA-N
XLogP3.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.85
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-adamantyl-[2-(chloromethyl)piperidin-1-yl]methanone?
The IUPAC name of 2-adamantyl-[2-(chloromethyl)piperidin-1-yl]methanone (CID 81100272) is 2-adamantyl-[2-(chloromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for 2-adamantyl-[2-(chloromethyl)piperidin-1-yl]methanone?
The canonical SMILES for 2-adamantyl-[2-(chloromethyl)piperidin-1-yl]methanone is O=C(C1C2CC3CC(C2)CC1C3)N1CCCCC1CCl.
What is the InChIKey of 2-adamantyl-[2-(chloromethyl)piperidin-1-yl]methanone?
The InChIKey is RGRLXHKYKDKLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO/c18-10-15-3-1-2-4-19(15)17(20)16-13-6-11-5-12(8-13)9-14(16)7-11/h11-16H,1-10H2.
What are the key properties of 2-adamantyl-[2-(chloromethyl)piperidin-1-yl]methanone?
2-adamantyl-[2-(chloromethyl)piperidin-1-yl]methanone has a molecular weight of 295.85 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl-[2-(chloromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 81100272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).