3-bromo-1,7,7-trimethyl-4-(piperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one

C16H24BrNO2 — CID 3399336

IUPAC3-bromo-1,7,7-trimethyl-4-(piperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(=O)N3CCCCC3)(C(Br)C1=O)C2(C)C
InChIInChI=1S/C16H24BrNO2/c1-14(2)15(3)7-8-16(14,11(17)12(15)19)13(20)18-9-5-4-6-10-18/h11H,4-10H2,1-3H3
InChIKeySPFWMAKXCTWFLU-UHFFFAOYSA-N
MW342.28 g/mol
LogP3.16
Rot. Bonds1

About 3-bromo-1,7,7-trimethyl-4-(piperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one

3-bromo-1,7,7-trimethyl-4-(piperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one (PubChem CID 3399336) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 3-bromo-1,7,7-trimethyl-4-(piperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name3-bromo-1,7,7-trimethyl-4-(piperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
PubChem CID3399336
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name3-bromo-1,7,7-trimethyl-4-(piperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(=O)N3CCCCC3)(C(Br)C1=O)C2(C)C
InChIInChI=1S/C16H24BrNO2/c1-14(2)15(3)7-8-16(14,11(17)12(15)19)13(20)18-9-5-4-6-10-18/h11H,4-10H2,1-3H3
InChIKeySPFWMAKXCTWFLU-UHFFFAOYSA-N
XLogP3.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.16
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

(1S,3R,4S)-3-bromo-1,7,7-trimethyl-4-(piperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
CID 98908328
(1S,3S,4R)-3-bromo-1,7,7-trimethyl-4-(4-methylpiperazin-4-ium-1-carbonyl)bicyclo[2.2.1]heptan-2-one
CID 7124022
(1S,3R,4R)-3-bromo-4-(4-ethylpiperazine-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 11863746
(1S,3R,4S)-3-bromo-4-(4-ethylpiperazine-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98146042
4-(4-benzylpiperazine-1-carbonyl)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 4861688
[(1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-piperidin-1-ylmethanone
CID 98422807
(1R,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2-piperidin-1-ium-1-ylethyl)bicyclo[2.2.1]heptane-1-carboxamide
CID 7124027
(1S,2R,4S)-2-bromo-N-butyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98151575
2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide
CID 4730656
(1S,2S,4S)-2-bromo-4,7,7-trimethyl-N-(4-methylphenyl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98151182
(1R,4S)-1-(azepane-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 737378
(1R,2S,4R)-2-bromo-N,4,7,7-tetramethyl-3-oxo-N-phenylbicyclo[2.2.1]heptane-1-carboxamide
CID 6576836

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,7,7-trimethyl-4-(piperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 3-bromo-1,7,7-trimethyl-4-(piperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one (CID 3399336) is 3-bromo-1,7,7-trimethyl-4-(piperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 3-bromo-1,7,7-trimethyl-4-(piperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 3-bromo-1,7,7-trimethyl-4-(piperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one is CC12CCC(C(=O)N3CCCCC3)(C(Br)C1=O)C2(C)C.
What is the InChIKey of 3-bromo-1,7,7-trimethyl-4-(piperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one?
The InChIKey is SPFWMAKXCTWFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-14(2)15(3)7-8-16(14,11(17)12(15)19)13(20)18-9-5-4-6-10-18/h11H,4-10H2,1-3H3.
What are the key properties of 3-bromo-1,7,7-trimethyl-4-(piperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one?
3-bromo-1,7,7-trimethyl-4-(piperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one has a molecular weight of 342.28 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,7,7-trimethyl-4-(piperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 3399336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).