[(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)pyridine-4-carboxylate

C17H24N2O3 — CID 98892054

IUPAC[(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)pyridine-4-carboxylate
SMILESCN(C)c1cc(C(=O)O[C@@H]2[C@H]3CCCO[C@@H]3C2(C)C)ccn1
InChIInChI=1S/C17H24N2O3/c1-17(2)14-12(6-5-9-21-14)15(17)22-16(20)11-7-8-18-13(10-11)19(3)4/h7-8,10,12,14-15H,5-6,9H2,1-4H3/t12-,14-,15+/m0/s1
InChIKeyCNRGTAQWYUBBSF-AEGPPILISA-N
MW304.39 g/mol
LogP2.51
Rot. Bonds3

About [(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)pyridine-4-carboxylate

[(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)pyridine-4-carboxylate (PubChem CID 98892054) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is [(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)pyridine-4-carboxylate.

Molecular Properties

Compound Name[(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)pyridine-4-carboxylate
PubChem CID98892054
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name[(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)pyridine-4-carboxylate
SMILESCN(C)c1cc(C(=O)O[C@@H]2[C@H]3CCCO[C@@H]3C2(C)C)ccn1
InChIInChI=1S/C17H24N2O3/c1-17(2)14-12(6-5-9-21-14)15(17)22-16(20)11-7-8-18-13(10-11)19(3)4/h7-8,10,12,14-15H,5-6,9H2,1-4H3/t12-,14-,15+/m0/s1
InChIKeyCNRGTAQWYUBBSF-AEGPPILISA-N
XLogP2.51
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)pyridine-4-carboxylate with MolForge

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Related Compounds

[(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)quinoline-4-carboxylate
CID 98878645
[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] isoquinoline-1-carboxylate
CID 100900798
[(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 1-methylbenzotriazole-5-carboxylate
CID 98787502
[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 4-[(S)-methylsulfinyl]benzoate
CID 129422108
[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-cyano-1H-pyrrole-2-carboxylate
CID 100909056
[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-cyano-1H-pyrrole-2-carboxylate
CID 100909057
(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) 4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoate
CID 102561659
[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-phenyl-1,3-oxazole-4-carboxylate
CID 100895722
[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 4-nitrobenzoate
CID 100893372
[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
CID 100893556
[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] thiane-4-carboxylate
CID 100899103
[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-[2-(dimethylamino)-4-pyridinyl]methanone
CID 97060768

Frequently Asked Questions

What is the IUPAC name of [(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)pyridine-4-carboxylate?
The IUPAC name of [(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)pyridine-4-carboxylate (CID 98892054) is [(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)pyridine-4-carboxylate.
What is the SMILES notation for [(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)pyridine-4-carboxylate?
The canonical SMILES for [(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)pyridine-4-carboxylate is CN(C)c1cc(C(=O)O[C@@H]2[C@H]3CCCO[C@@H]3C2(C)C)ccn1.
What is the InChIKey of [(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)pyridine-4-carboxylate?
The InChIKey is CNRGTAQWYUBBSF-AEGPPILISA-N. The full InChI is InChI=1S/C17H24N2O3/c1-17(2)14-12(6-5-9-21-14)15(17)22-16(20)11-7-8-18-13(10-11)19(3)4/h7-8,10,12,14-15H,5-6,9H2,1-4H3/t12-,14-,15+/m0/s1.
What are the key properties of [(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)pyridine-4-carboxylate?
[(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)pyridine-4-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)pyridine-4-carboxylate is sourced from PubChem (CID 98892054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).