(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

C18H30BrN2O2+ — CID 7124027

IUPAC(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
SMILESCC1(C)[C@]2(C)CC[C@@]1(C(=O)NCC[NH+]1CCCCC1)[C@H](Br)C2=O
InChIInChI=1S/C18H29BrN2O2/c1-16(2)17(3)7-8-18(16,13(19)14(17)22)15(23)20-9-12-21-10-5-4-6-11-21/h13H,4-12H2,1-3H3,(H,20,23)/p+1/t13-,17-,18+/m1/s1
InChIKeyPLSNWPRDSCYRJM-XWIAVFTESA-O
MW386.35 g/mol
LogP1.33
Rot. Bonds4

About (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

(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 (PubChem CID 7124027) has the molecular formula C18H30BrN2O2+ and a molecular weight of 386.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7124027
Molecular FormulaC18H30BrN2O2+
Molecular Weight386.35 g/mol
Exact Mass385.15
IUPAC Name(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
SMILESCC1(C)[C@]2(C)CC[C@@]1(C(=O)NCC[NH+]1CCCCC1)[C@H](Br)C2=O
InChIInChI=1S/C18H29BrN2O2/c1-16(2)17(3)7-8-18(16,13(19)14(17)22)15(23)20-9-12-21-10-5-4-6-11-21/h13H,4-12H2,1-3H3,(H,20,23)/p+1/t13-,17-,18+/m1/s1
InChIKeyPLSNWPRDSCYRJM-XWIAVFTESA-O
XLogP1.33
TPSA50.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,4S)-N-(2-aminoethyl)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 124510980
(1S,2R,4S)-2-bromo-N-butyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98151575
(1S,2R,4S)-2-bromo-N-ethyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98146038
(1S,2S,4S)-2-bromo-N-(3-methoxypropyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98152140
(1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide
CID 98142899
2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide
CID 4730656
3-bromo-1,7,7-trimethyl-4-(piperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
CID 3399336
(1S,2S,4S)-2-bromo-4,7,7-trimethyl-N-(4-methylphenyl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98151182
(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
(1R,2S,4R)-2-bromo-N-(4-iodophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6588475
(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
2-bromo-N-(4-butylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 4728417

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)[C@]2(C)CC[C@@]1(C(=O)NCC[NH+]1CCCCC1)[C@H](Br)C2=O.
What is the InChIKey of (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?
The InChIKey is PLSNWPRDSCYRJM-XWIAVFTESA-O. The full InChI is InChI=1S/C18H29BrN2O2/c1-16(2)17(3)7-8-18(16,13(19)14(17)22)15(23)20-9-12-21-10-5-4-6-11-21/h13H,4-12H2,1-3H3,(H,20,23)/p+1/t13-,17-,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 386.35 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7124027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).