(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

C19H33N2O3+ — CID 50937736

IUPAC(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
SMILESCC1(C)CC(NC(=O)[C@]23CC[C@@](C)(C(=O)O2)C3(C)C)CC(C)(C)[NH2+]1
InChIInChI=1S/C19H32N2O3/c1-15(2)10-12(11-16(3,4)21-15)20-13(22)19-9-8-18(7,14(23)24-19)17(19,5)6/h12,21H,8-11H2,1-7H3,(H,20,22)/p+1/t18-,19-/m0/s1
InChIKeyCUZDFAGGVFIPNK-OALUTQOASA-O
MW337.48 g/mol
LogP1.51
Rot. Bonds2

About (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

(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 (PubChem CID 50937736) has the molecular formula C19H33N2O3+ and a molecular weight of 337.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID50937736
Molecular FormulaC19H33N2O3+
Molecular Weight337.48 g/mol
Exact Mass337.25
IUPAC Name(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
SMILESCC1(C)CC(NC(=O)[C@]23CC[C@@](C)(C(=O)O2)C3(C)C)CC(C)(C)[NH2+]1
InChIInChI=1S/C19H32N2O3/c1-15(2)10-12(11-16(3,4)21-15)20-13(22)19-9-8-18(7,14(23)24-19)17(19,5)6/h12,21H,8-11H2,1-7H3,(H,20,22)/p+1/t18-,19-/m0/s1
InChIKeyCUZDFAGGVFIPNK-OALUTQOASA-O
XLogP1.51
TPSA72.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.48
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)CC(NC(=O)[C@]23CC[C@@](C)(C(=O)O2)C3(C)C)CC(C)(C)[NH2+]1.
What is the InChIKey of (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?
The InChIKey is CUZDFAGGVFIPNK-OALUTQOASA-O. The full InChI is InChI=1S/C19H32N2O3/c1-15(2)10-12(11-16(3,4)21-15)20-13(22)19-9-8-18(7,14(23)24-19)17(19,5)6/h12,21H,8-11H2,1-7H3,(H,20,22)/p+1/t18-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 337.48 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 50937736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).