(1S,4R)-1,7,7-trimethyl-4-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]bicyclo[2.2.1]heptan-2-one

C21H33NO2 — CID 50903359

IUPAC(1S,4R)-1,7,7-trimethyl-4-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C[C@@H]2C[C@](C)(CN2C(=O)[C@]23CC[C@](C)(C(=O)C2)C3(C)C)C1
InChIInChI=1S/C21H33NO2/c1-17(2)9-14-10-19(5,12-17)13-22(14)16(24)21-8-7-20(6,15(23)11-21)18(21,3)4/h14H,7-13H2,1-6H3/t14-,19+,20-,21+/m1/s1
InChIKeyMHXKZCNHVYKVPQ-ZQEFQCJFSA-N
MW331.50 g/mol
LogP4.20
Rot. Bonds1

About (1S,4R)-1,7,7-trimethyl-4-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]bicyclo[2.2.1]heptan-2-one

(1S,4R)-1,7,7-trimethyl-4-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 50903359) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is (1S,4R)-1,7,7-trimethyl-4-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4R)-1,7,7-trimethyl-4-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]bicyclo[2.2.1]heptan-2-one
PubChem CID50903359
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name(1S,4R)-1,7,7-trimethyl-4-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C[C@@H]2C[C@](C)(CN2C(=O)[C@]23CC[C@](C)(C(=O)C2)C3(C)C)C1
InChIInChI=1S/C21H33NO2/c1-17(2)9-14-10-19(5,12-17)13-22(14)16(24)21-8-7-20(6,15(23)11-21)18(21,3)4/h14H,7-13H2,1-6H3/t14-,19+,20-,21+/m1/s1
InChIKeyMHXKZCNHVYKVPQ-ZQEFQCJFSA-N
XLogP4.20
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,4R)-1,7,7-trimethyl-4-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]bicyclo[2.2.1]heptan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1,7,7-trimethyl-4-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4R)-1,7,7-trimethyl-4-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]bicyclo[2.2.1]heptan-2-one (CID 50903359) is (1S,4R)-1,7,7-trimethyl-4-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4R)-1,7,7-trimethyl-4-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4R)-1,7,7-trimethyl-4-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]bicyclo[2.2.1]heptan-2-one is CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)[C@]23CC[C@](C)(C(=O)C2)C3(C)C)C1.
What is the InChIKey of (1S,4R)-1,7,7-trimethyl-4-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is MHXKZCNHVYKVPQ-ZQEFQCJFSA-N. The full InChI is InChI=1S/C21H33NO2/c1-17(2)9-14-10-19(5,12-17)13-22(14)16(24)21-8-7-20(6,15(23)11-21)18(21,3)4/h14H,7-13H2,1-6H3/t14-,19+,20-,21+/m1/s1.
What are the key properties of (1S,4R)-1,7,7-trimethyl-4-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]bicyclo[2.2.1]heptan-2-one?
(1S,4R)-1,7,7-trimethyl-4-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 331.50 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1,7,7-trimethyl-4-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 50903359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).