2-[(5R,7R)-3-bromo-1-adamantyl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone

C16H24BrNO2 — CID 98285029

IUPAC2-[(5R,7R)-3-bromo-1-adamantyl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone
SMILESO=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)N1CC(CO)C1
InChIInChI=1S/C16H24BrNO2/c17-16-4-11-1-12(5-16)3-15(2-11,10-16)6-14(20)18-7-13(8-18)9-19/h11-13,19H,1-10H2/t11-,12-,15?,16?/m1/s1
InChIKeyHXWQEEGWNPDJSM-CPWXYTRJSA-N
MW342.28 g/mol
LogP2.56
Rot. Bonds3

About 2-[(5R,7R)-3-bromo-1-adamantyl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone

2-[(5R,7R)-3-bromo-1-adamantyl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone (PubChem CID 98285029) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 2-[(5R,7R)-3-bromo-1-adamantyl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5R,7R)-3-bromo-1-adamantyl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone
PubChem CID98285029
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name2-[(5R,7R)-3-bromo-1-adamantyl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone
SMILESO=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)N1CC(CO)C1
InChIInChI=1S/C16H24BrNO2/c17-16-4-11-1-12(5-16)3-15(2-11,10-16)6-14(20)18-7-13(8-18)9-19/h11-13,19H,1-10H2/t11-,12-,15?,16?/m1/s1
InChIKeyHXWQEEGWNPDJSM-CPWXYTRJSA-N
XLogP2.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(5R,7R)-3-bromo-1-adamantyl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone?
The IUPAC name of 2-[(5R,7R)-3-bromo-1-adamantyl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone (CID 98285029) is 2-[(5R,7R)-3-bromo-1-adamantyl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone.
What is the SMILES notation for 2-[(5R,7R)-3-bromo-1-adamantyl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone?
The canonical SMILES for 2-[(5R,7R)-3-bromo-1-adamantyl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone is O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)N1CC(CO)C1.
What is the InChIKey of 2-[(5R,7R)-3-bromo-1-adamantyl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone?
The InChIKey is HXWQEEGWNPDJSM-CPWXYTRJSA-N. The full InChI is InChI=1S/C16H24BrNO2/c17-16-4-11-1-12(5-16)3-15(2-11,10-16)6-14(20)18-7-13(8-18)9-19/h11-13,19H,1-10H2/t11-,12-,15?,16?/m1/s1.
What are the key properties of 2-[(5R,7R)-3-bromo-1-adamantyl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone?
2-[(5R,7R)-3-bromo-1-adamantyl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone has a molecular weight of 342.28 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,7R)-3-bromo-1-adamantyl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone is sourced from PubChem (CID 98285029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).