(1R,2R,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)bicyclo[2.2.1]heptane-1-carboxamide

C20H34BrN2O2+ — CID 6563715

IUPAC(1R,2R,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)bicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)CC(NC(=O)[C@]23CC[C@](C)(C(=O)[C@@H]2Br)C3(C)C)CC(C)(C)[NH2+]1
InChIInChI=1S/C20H33BrN2O2/c1-16(2)10-12(11-17(3,4)23-16)22-15(25)20-9-8-19(7,18(20,5)6)14(24)13(20)21/h12-13,23H,8-11H2,1-7H3,(H,22,25)/p+1/t13-,19+,20-/m0/s1
InChIKeyGAGYRXAMCCECTP-SVIJTADQSA-O
MW414.41 g/mol
LogP2.54
Rot. Bonds2

About (1R,2R,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)bicyclo[2.2.1]heptane-1-carboxamide

(1R,2R,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)bicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 6563715) has the molecular formula C20H34BrN2O2+ and a molecular weight of 414.41 g/mol. Its IUPAC name is (1R,2R,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)bicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)bicyclo[2.2.1]heptane-1-carboxamide
PubChem CID6563715
Molecular FormulaC20H34BrN2O2+
Molecular Weight414.41 g/mol
Exact Mass413.18
IUPAC Name(1R,2R,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)bicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)CC(NC(=O)[C@]23CC[C@](C)(C(=O)[C@@H]2Br)C3(C)C)CC(C)(C)[NH2+]1
InChIInChI=1S/C20H33BrN2O2/c1-16(2)10-12(11-17(3,4)23-16)22-15(25)20-9-8-19(7,18(20,5)6)14(24)13(20)21/h12-13,23H,8-11H2,1-7H3,(H,22,25)/p+1/t13-,19+,20-/m0/s1
InChIKeyGAGYRXAMCCECTP-SVIJTADQSA-O
XLogP2.54
TPSA62.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)bicyclo[2.2.1]heptane-1-carboxamide with MolForge

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Related Compounds

(1S,2R,4S)-2-bromo-N-ethyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98146038
(1R,2S,4R)-2-bromo-N-(4-iodophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6588475
(1S,2R,4S)-2-bromo-N-butyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98151575
(1R,4R)-4,7,7-trimethyl-3-oxo-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 50937736
(1R,2S,4S)-N-(2-aminoethyl)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 124510980
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,2S,4S)-2-bromo-N-(2,3-dichlorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 40955843
2-bromo-4,7,7-trimethyl-N-naphthalen-1-yl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 5177774
(1S,2S,4S)-2-bromo-N-(3-methoxypropyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98152140
(1R,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N'-phenylbicyclo[2.2.1]heptane-1-carbohydrazide
CID 7082200
(1S,2S,4R)-2-bromo-N-(4-methoxyphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6997058

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)bicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1R,2R,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)bicyclo[2.2.1]heptane-1-carboxamide (CID 6563715) is (1R,2R,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)bicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1R,2R,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)bicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1R,2R,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)bicyclo[2.2.1]heptane-1-carboxamide is CC1(C)CC(NC(=O)[C@]23CC[C@](C)(C(=O)[C@@H]2Br)C3(C)C)CC(C)(C)[NH2+]1.
What is the InChIKey of (1R,2R,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)bicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is GAGYRXAMCCECTP-SVIJTADQSA-O. The full InChI is InChI=1S/C20H33BrN2O2/c1-16(2)10-12(11-17(3,4)23-16)22-15(25)20-9-8-19(7,18(20,5)6)14(24)13(20)21/h12-13,23H,8-11H2,1-7H3,(H,22,25)/p+1/t13-,19+,20-/m0/s1.
What are the key properties of (1R,2R,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)bicyclo[2.2.1]heptane-1-carboxamide?
(1R,2R,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)bicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 414.41 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)bicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 6563715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).