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

C7H11NO — CID 89069680

IUPAC(1S,4R)-2-methyl-2-azabicyclo[2.2.1]heptan-3-one
SMILESCN1C(=O)[C@@H]2CC[C@H]1C2
InChIInChI=1S/C7H11NO/c1-8-6-3-2-5(4-6)7(8)9/h5-6H,2-4H2,1H3/t5-,6+/m1/s1
InChIKeyPBYAOGRKTFGKTA-RITPCOANSA-N
MW125.17 g/mol
LogP0.63
Rot. Bonds

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

(1S,4R)-2-methyl-2-azabicyclo[2.2.1]heptan-3-one (PubChem CID 89069680) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is (1S,4R)-2-methyl-2-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4R)-2-methyl-2-azabicyclo[2.2.1]heptan-3-one
PubChem CID89069680
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name(1S,4R)-2-methyl-2-azabicyclo[2.2.1]heptan-3-one
SMILESCN1C(=O)[C@@H]2CC[C@H]1C2
InChIInChI=1S/C7H11NO/c1-8-6-3-2-5(4-6)7(8)9/h5-6H,2-4H2,1H3/t5-,6+/m1/s1
InChIKeyPBYAOGRKTFGKTA-RITPCOANSA-N
XLogP0.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-methyl-2-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4R)-2-methyl-2-azabicyclo[2.2.1]heptan-3-one (CID 89069680) is (1S,4R)-2-methyl-2-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4R)-2-methyl-2-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4R)-2-methyl-2-azabicyclo[2.2.1]heptan-3-one is CN1C(=O)[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1S,4R)-2-methyl-2-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is PBYAOGRKTFGKTA-RITPCOANSA-N. The full InChI is InChI=1S/C7H11NO/c1-8-6-3-2-5(4-6)7(8)9/h5-6H,2-4H2,1H3/t5-,6+/m1/s1.
What are the key properties of (1S,4R)-2-methyl-2-azabicyclo[2.2.1]heptan-3-one?
(1S,4R)-2-methyl-2-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 125.17 g/mol, XLogP of 0.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-methyl-2-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 89069680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).