(1S,4R)-3,3-dimethyl-1-(piperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one

C14H22N2O2 — CID 98468531

IUPAC(1S,4R)-3,3-dimethyl-1-(piperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C(=O)[C@]2(C(=O)N3CCNCC3)CC[C@@H]1C2
InChIInChI=1S/C14H22N2O2/c1-13(2)10-3-4-14(9-10,11(13)17)12(18)16-7-5-15-6-8-16/h10,15H,3-9H2,1-2H3/t10-,14+/m1/s1
InChIKeySOOJMVUQHXUCBV-YGRLFVJLSA-N
MW250.34 g/mol
LogP0.81
Rot. Bonds1

About (1S,4R)-3,3-dimethyl-1-(piperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one

(1S,4R)-3,3-dimethyl-1-(piperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one (PubChem CID 98468531) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1S,4R)-3,3-dimethyl-1-(piperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4R)-3,3-dimethyl-1-(piperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
PubChem CID98468531
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name(1S,4R)-3,3-dimethyl-1-(piperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C(=O)[C@]2(C(=O)N3CCNCC3)CC[C@@H]1C2
InChIInChI=1S/C14H22N2O2/c1-13(2)10-3-4-14(9-10,11(13)17)12(18)16-7-5-15-6-8-16/h10,15H,3-9H2,1-2H3/t10-,14+/m1/s1
InChIKeySOOJMVUQHXUCBV-YGRLFVJLSA-N
XLogP0.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-3,3-dimethyl-1-(piperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4R)-3,3-dimethyl-1-(piperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one (CID 98468531) is (1S,4R)-3,3-dimethyl-1-(piperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4R)-3,3-dimethyl-1-(piperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4R)-3,3-dimethyl-1-(piperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one is CC1(C)C(=O)[C@]2(C(=O)N3CCNCC3)CC[C@@H]1C2.
What is the InChIKey of (1S,4R)-3,3-dimethyl-1-(piperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one?
The InChIKey is SOOJMVUQHXUCBV-YGRLFVJLSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-13(2)10-3-4-14(9-10,11(13)17)12(18)16-7-5-15-6-8-16/h10,15H,3-9H2,1-2H3/t10-,14+/m1/s1.
What are the key properties of (1S,4R)-3,3-dimethyl-1-(piperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one?
(1S,4R)-3,3-dimethyl-1-(piperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one has a molecular weight of 250.34 g/mol, XLogP of 0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-3,3-dimethyl-1-(piperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 98468531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).