2-(1-fluoropiperidin-4-yl)-1,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptane-2-carboxamide

C17H27FN2O2 — CID 87785635

IUPAC2-(1-fluoropiperidin-4-yl)-1,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptane-2-carboxamide
SMILESCC12CCC(C)(C(C(N)=O)(C3CCN(F)CC3)C1=O)C2(C)C
InChIInChI=1S/C17H27FN2O2/c1-14(2)15(3)7-8-16(14,4)17(12(15)21,13(19)22)11-5-9-20(18)10-6-11/h11H,5-10H2,1-4H3,(H2,19,22)
InChIKeyFKYDFOTZGLYOLM-UHFFFAOYSA-N
MW310.41 g/mol
LogP2.47
Rot. Bonds2

About 2-(1-fluoropiperidin-4-yl)-1,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptane-2-carboxamide

2-(1-fluoropiperidin-4-yl)-1,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 87785635) has the molecular formula C17H27FN2O2 and a molecular weight of 310.41 g/mol. Its IUPAC name is 2-(1-fluoropiperidin-4-yl)-1,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name2-(1-fluoropiperidin-4-yl)-1,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptane-2-carboxamide
PubChem CID87785635
Molecular FormulaC17H27FN2O2
Molecular Weight310.41 g/mol
Exact Mass310.21
IUPAC Name2-(1-fluoropiperidin-4-yl)-1,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptane-2-carboxamide
SMILESCC12CCC(C)(C(C(N)=O)(C3CCN(F)CC3)C1=O)C2(C)C
InChIInChI=1S/C17H27FN2O2/c1-14(2)15(3)7-8-16(14,4)17(12(15)21,13(19)22)11-5-9-20(18)10-6-11/h11H,5-10H2,1-4H3,(H2,19,22)
InChIKeyFKYDFOTZGLYOLM-UHFFFAOYSA-N
XLogP2.47
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-fluoropiperidin-4-yl)-1,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of 2-(1-fluoropiperidin-4-yl)-1,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptane-2-carboxamide (CID 87785635) is 2-(1-fluoropiperidin-4-yl)-1,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for 2-(1-fluoropiperidin-4-yl)-1,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for 2-(1-fluoropiperidin-4-yl)-1,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptane-2-carboxamide is CC12CCC(C)(C(C(N)=O)(C3CCN(F)CC3)C1=O)C2(C)C.
What is the InChIKey of 2-(1-fluoropiperidin-4-yl)-1,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is FKYDFOTZGLYOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O2/c1-14(2)15(3)7-8-16(14,4)17(12(15)21,13(19)22)11-5-9-20(18)10-6-11/h11H,5-10H2,1-4H3,(H2,19,22).
What are the key properties of 2-(1-fluoropiperidin-4-yl)-1,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptane-2-carboxamide?
2-(1-fluoropiperidin-4-yl)-1,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 310.41 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-fluoropiperidin-4-yl)-1,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 87785635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).