1-(8-azaspiro[4.5]decan-8-yl)-2-bromo-3-methylbutan-1-one

C14H24BrNO — CID 63158789

IUPAC1-(8-azaspiro[4.5]decan-8-yl)-2-bromo-3-methylbutan-1-one
SMILESCC(C)C(Br)C(=O)N1CCC2(CCCC2)CC1
InChIInChI=1S/C14H24BrNO/c1-11(2)12(15)13(17)16-9-7-14(8-10-16)5-3-4-6-14/h11-12H,3-10H2,1-2H3
InChIKeyYXJFNHINKRKDKT-UHFFFAOYSA-N
MW302.26 g/mol
LogP3.59
Rot. Bonds2

About 1-(8-azaspiro[4.5]decan-8-yl)-2-bromo-3-methylbutan-1-one

1-(8-azaspiro[4.5]decan-8-yl)-2-bromo-3-methylbutan-1-one (PubChem CID 63158789) has the molecular formula C14H24BrNO and a molecular weight of 302.26 g/mol. Its IUPAC name is 1-(8-azaspiro[4.5]decan-8-yl)-2-bromo-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(8-azaspiro[4.5]decan-8-yl)-2-bromo-3-methylbutan-1-one
PubChem CID63158789
Molecular FormulaC14H24BrNO
Molecular Weight302.26 g/mol
Exact Mass301.10
IUPAC Name1-(8-azaspiro[4.5]decan-8-yl)-2-bromo-3-methylbutan-1-one
SMILESCC(C)C(Br)C(=O)N1CCC2(CCCC2)CC1
InChIInChI=1S/C14H24BrNO/c1-11(2)12(15)13(17)16-9-7-14(8-10-16)5-3-4-6-14/h11-12H,3-10H2,1-2H3
InChIKeyYXJFNHINKRKDKT-UHFFFAOYSA-N
XLogP3.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 53.59
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 1-(8-azaspiro[4.5]decan-8-yl)-2-bromo-3-methylbutan-1-one?
The IUPAC name of 1-(8-azaspiro[4.5]decan-8-yl)-2-bromo-3-methylbutan-1-one (CID 63158789) is 1-(8-azaspiro[4.5]decan-8-yl)-2-bromo-3-methylbutan-1-one.
What is the SMILES notation for 1-(8-azaspiro[4.5]decan-8-yl)-2-bromo-3-methylbutan-1-one?
The canonical SMILES for 1-(8-azaspiro[4.5]decan-8-yl)-2-bromo-3-methylbutan-1-one is CC(C)C(Br)C(=O)N1CCC2(CCCC2)CC1.
What is the InChIKey of 1-(8-azaspiro[4.5]decan-8-yl)-2-bromo-3-methylbutan-1-one?
The InChIKey is YXJFNHINKRKDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrNO/c1-11(2)12(15)13(17)16-9-7-14(8-10-16)5-3-4-6-14/h11-12H,3-10H2,1-2H3.
What are the key properties of 1-(8-azaspiro[4.5]decan-8-yl)-2-bromo-3-methylbutan-1-one?
1-(8-azaspiro[4.5]decan-8-yl)-2-bromo-3-methylbutan-1-one has a molecular weight of 302.26 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-azaspiro[4.5]decan-8-yl)-2-bromo-3-methylbutan-1-one is sourced from PubChem (CID 63158789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).