(1R,4R,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-3-one

C7H11NO — CID 170198577

IUPAC(1R,4R,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-3-one
SMILESC[C@@H]1C[C@@H]2C[C@H]1C(=O)N2
InChIInChI=1S/C7H11NO/c1-4-2-5-3-6(4)7(9)8-5/h4-6H,2-3H2,1H3,(H,8,9)/t4-,5-,6-/m1/s1
InChIKeyMQLBPMBQZCJZBR-HSUXUTPPSA-N
MW125.17 g/mol
LogP0.53
Rot. Bonds

About (1R,4R,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-3-one

(1R,4R,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-3-one (PubChem CID 170198577) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is (1R,4R,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1R,4R,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-3-one
PubChem CID170198577
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name(1R,4R,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-3-one
SMILESC[C@@H]1C[C@@H]2C[C@H]1C(=O)N2
InChIInChI=1S/C7H11NO/c1-4-2-5-3-6(4)7(9)8-5/h4-6H,2-3H2,1H3,(H,8,9)/t4-,5-,6-/m1/s1
InChIKeyMQLBPMBQZCJZBR-HSUXUTPPSA-N
XLogP0.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1R,4R,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-3-one (CID 170198577) is (1R,4R,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1R,4R,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1R,4R,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-3-one is C[C@@H]1C[C@@H]2C[C@H]1C(=O)N2.
What is the InChIKey of (1R,4R,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is MQLBPMBQZCJZBR-HSUXUTPPSA-N. The full InChI is InChI=1S/C7H11NO/c1-4-2-5-3-6(4)7(9)8-5/h4-6H,2-3H2,1H3,(H,8,9)/t4-,5-,6-/m1/s1.
What are the key properties of (1R,4R,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-3-one?
(1R,4R,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 125.17 g/mol, XLogP of 0.53, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 170198577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).