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

C9H15NO — CID 89060625

IUPAC(1S,4R)-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-3-one
SMILESCC(C)N1C(=O)[C@@H]2CC[C@H]1C2
InChIInChI=1S/C9H15NO/c1-6(2)10-8-4-3-7(5-8)9(10)11/h6-8H,3-5H2,1-2H3/t7-,8+/m1/s1
InChIKeyOVFCSFKTHMLPQE-SFYZADRCSA-N
MW153.22 g/mol
LogP1.41
Rot. Bonds1

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

(1S,4R)-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-3-one (PubChem CID 89060625) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (1S,4R)-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4R)-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-3-one
PubChem CID89060625
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(1S,4R)-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-3-one
SMILESCC(C)N1C(=O)[C@@H]2CC[C@H]1C2
InChIInChI=1S/C9H15NO/c1-6(2)10-8-4-3-7(5-8)9(10)11/h6-8H,3-5H2,1-2H3/t7-,8+/m1/s1
InChIKeyOVFCSFKTHMLPQE-SFYZADRCSA-N
XLogP1.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4R)-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-3-one (CID 89060625) is (1S,4R)-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4R)-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4R)-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-3-one is CC(C)N1C(=O)[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1S,4R)-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is OVFCSFKTHMLPQE-SFYZADRCSA-N. The full InChI is InChI=1S/C9H15NO/c1-6(2)10-8-4-3-7(5-8)9(10)11/h6-8H,3-5H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of (1S,4R)-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-3-one?
(1S,4R)-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 153.22 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 89060625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).