(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(oxan-2-yl)methanone

C13H20BrNO2 — CID 80677764

IUPAC(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(oxan-2-yl)methanone
SMILESO=C(C1CCCCO1)N1C2CCC1CC(Br)C2
InChIInChI=1S/C13H20BrNO2/c14-9-7-10-4-5-11(8-9)15(10)13(16)12-3-1-2-6-17-12/h9-12H,1-8H2
InChIKeyLMGNVIHHKIKFPP-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.47
Rot. Bonds1

About (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(oxan-2-yl)methanone

(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(oxan-2-yl)methanone (PubChem CID 80677764) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(oxan-2-yl)methanone.

Molecular Properties

Compound Name(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(oxan-2-yl)methanone
PubChem CID80677764
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(oxan-2-yl)methanone
SMILESO=C(C1CCCCO1)N1C2CCC1CC(Br)C2
InChIInChI=1S/C13H20BrNO2/c14-9-7-10-4-5-11(8-9)15(10)13(16)12-3-1-2-6-17-12/h9-12H,1-8H2
InChIKeyLMGNVIHHKIKFPP-UHFFFAOYSA-N
XLogP2.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[(2R)-oxolan-2-yl]methanone
CID 103850249
(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[(2S)-oxolan-2-yl]methanone
CID 103873635
2-[8-(oxane-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79614863
2-[8-[(2R)-oxolane-2-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 104855839
3,6-diazabicyclo[3.1.1]heptan-6-yl-[(2S)-oxolan-2-yl]methanone
CID 89273584
azepan-1-yl(oxan-2-yl)methanone
CID 64592467
(3,4-dihydroxypyrrolidin-1-yl)-(oxan-2-yl)methanone
CID 106671015
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(oxan-2-yl)methanone
CID 79403349
oxolan-2-yl-(3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 121195431
(4-methylpiperazin-1-yl)-(oxan-2-yl)methanone
CID 64593251
(3,5-dimethylmorpholin-4-yl)-(oxolan-2-yl)methanone
CID 71683933
(2,6-dimethylpiperazin-1-yl)-[(2R)-oxolan-2-yl]methanone
CID 104856290

Frequently Asked Questions

What is the IUPAC name of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(oxan-2-yl)methanone?
The IUPAC name of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(oxan-2-yl)methanone (CID 80677764) is (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(oxan-2-yl)methanone.
What is the SMILES notation for (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(oxan-2-yl)methanone?
The canonical SMILES for (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(oxan-2-yl)methanone is O=C(C1CCCCO1)N1C2CCC1CC(Br)C2.
What is the InChIKey of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(oxan-2-yl)methanone?
The InChIKey is LMGNVIHHKIKFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c14-9-7-10-4-5-11(8-9)15(10)13(16)12-3-1-2-6-17-12/h9-12H,1-8H2.
What are the key properties of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(oxan-2-yl)methanone?
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(oxan-2-yl)methanone has a molecular weight of 302.21 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(oxan-2-yl)methanone is sourced from PubChem (CID 80677764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).