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

C11H19NO — CID 144773466

IUPAC1-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C11H19NO/c1-8(2)5-11(13)12-7-9-3-4-10(12)6-9/h8-10H,3-7H2,1-2H3/t9-,10+/m0/s1
InChIKeyKGWJVJINPBDGMC-VHSXEESVSA-N
MW181.28 g/mol
LogP2.04
Rot. Bonds2

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

1-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methylbutan-1-one (PubChem CID 144773466) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 1-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methylbutan-1-one
PubChem CID144773466
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name1-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C11H19NO/c1-8(2)5-11(13)12-7-9-3-4-10(12)6-9/h8-10H,3-7H2,1-2H3/t9-,10+/m0/s1
InChIKeyKGWJVJINPBDGMC-VHSXEESVSA-N
XLogP2.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methylbutan-1-one (CID 144773466) is 1-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of 1-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methylbutan-1-one?
The InChIKey is KGWJVJINPBDGMC-VHSXEESVSA-N. The full InChI is InChI=1S/C11H19NO/c1-8(2)5-11(13)12-7-9-3-4-10(12)6-9/h8-10H,3-7H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of 1-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methylbutan-1-one?
1-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methylbutan-1-one has a molecular weight of 181.28 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methylbutan-1-one is sourced from PubChem (CID 144773466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).