(4-bromopiperidin-1-yl)-(3,5-dimethyl-1-adamantyl)methanone

C18H28BrNO — CID 80655445

IUPAC(4-bromopiperidin-1-yl)-(3,5-dimethyl-1-adamantyl)methanone
SMILESCC12CC3CC(C)(C1)CC(C(=O)N1CCC(Br)CC1)(C3)C2
InChIInChI=1S/C18H28BrNO/c1-16-7-13-8-17(2,10-16)12-18(9-13,11-16)15(21)20-5-3-14(19)4-6-20/h13-14H,3-12H2,1-2H3
InChIKeyJTULBDMQHMNOQC-UHFFFAOYSA-N
MW354.33 g/mol
LogP4.37
Rot. Bonds1

About (4-bromopiperidin-1-yl)-(3,5-dimethyl-1-adamantyl)methanone

(4-bromopiperidin-1-yl)-(3,5-dimethyl-1-adamantyl)methanone (PubChem CID 80655445) has the molecular formula C18H28BrNO and a molecular weight of 354.33 g/mol. Its IUPAC name is (4-bromopiperidin-1-yl)-(3,5-dimethyl-1-adamantyl)methanone.

Molecular Properties

Compound Name(4-bromopiperidin-1-yl)-(3,5-dimethyl-1-adamantyl)methanone
PubChem CID80655445
Molecular FormulaC18H28BrNO
Molecular Weight354.33 g/mol
Exact Mass353.14
IUPAC Name(4-bromopiperidin-1-yl)-(3,5-dimethyl-1-adamantyl)methanone
SMILESCC12CC3CC(C)(C1)CC(C(=O)N1CCC(Br)CC1)(C3)C2
InChIInChI=1S/C18H28BrNO/c1-16-7-13-8-17(2,10-16)12-18(9-13,11-16)15(21)20-5-3-14(19)4-6-20/h13-14H,3-12H2,1-2H3
InChIKeyJTULBDMQHMNOQC-UHFFFAOYSA-N
XLogP4.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 54.37
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 (4-bromopiperidin-1-yl)-(3,5-dimethyl-1-adamantyl)methanone?
The IUPAC name of (4-bromopiperidin-1-yl)-(3,5-dimethyl-1-adamantyl)methanone (CID 80655445) is (4-bromopiperidin-1-yl)-(3,5-dimethyl-1-adamantyl)methanone.
What is the SMILES notation for (4-bromopiperidin-1-yl)-(3,5-dimethyl-1-adamantyl)methanone?
The canonical SMILES for (4-bromopiperidin-1-yl)-(3,5-dimethyl-1-adamantyl)methanone is CC12CC3CC(C)(C1)CC(C(=O)N1CCC(Br)CC1)(C3)C2.
What is the InChIKey of (4-bromopiperidin-1-yl)-(3,5-dimethyl-1-adamantyl)methanone?
The InChIKey is JTULBDMQHMNOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrNO/c1-16-7-13-8-17(2,10-16)12-18(9-13,11-16)15(21)20-5-3-14(19)4-6-20/h13-14H,3-12H2,1-2H3.
What are the key properties of (4-bromopiperidin-1-yl)-(3,5-dimethyl-1-adamantyl)methanone?
(4-bromopiperidin-1-yl)-(3,5-dimethyl-1-adamantyl)methanone has a molecular weight of 354.33 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromopiperidin-1-yl)-(3,5-dimethyl-1-adamantyl)methanone is sourced from PubChem (CID 80655445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).