(3-fluoropyrrolidin-1-yl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone

C13H22FN3O — CID 134435883

IUPAC(3-fluoropyrrolidin-1-yl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone
SMILESCC(C)N1CC2CC(C1)N2C(=O)N1CCC(F)C1
InChIInChI=1S/C13H22FN3O/c1-9(2)16-7-11-5-12(8-16)17(11)13(18)15-4-3-10(14)6-15/h9-12H,3-8H2,1-2H3
InChIKeyNNQDLIDHFBYBGV-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.32
Rot. Bonds1

About (3-fluoropyrrolidin-1-yl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone

(3-fluoropyrrolidin-1-yl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone (PubChem CID 134435883) has the molecular formula C13H22FN3O and a molecular weight of 255.34 g/mol. Its IUPAC name is (3-fluoropyrrolidin-1-yl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone.

Molecular Properties

Compound Name(3-fluoropyrrolidin-1-yl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone
PubChem CID134435883
Molecular FormulaC13H22FN3O
Molecular Weight255.34 g/mol
Exact Mass255.17
IUPAC Name(3-fluoropyrrolidin-1-yl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone
SMILESCC(C)N1CC2CC(C1)N2C(=O)N1CCC(F)C1
InChIInChI=1S/C13H22FN3O/c1-9(2)16-7-11-5-12(8-16)17(11)13(18)15-4-3-10(14)6-15/h9-12H,3-8H2,1-2H3
InChIKeyNNQDLIDHFBYBGV-UHFFFAOYSA-N
XLogP1.32
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-fluoropyrrolidin-1-yl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone?
The IUPAC name of (3-fluoropyrrolidin-1-yl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone (CID 134435883) is (3-fluoropyrrolidin-1-yl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone.
What is the SMILES notation for (3-fluoropyrrolidin-1-yl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone?
The canonical SMILES for (3-fluoropyrrolidin-1-yl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone is CC(C)N1CC2CC(C1)N2C(=O)N1CCC(F)C1.
What is the InChIKey of (3-fluoropyrrolidin-1-yl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone?
The InChIKey is NNQDLIDHFBYBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FN3O/c1-9(2)16-7-11-5-12(8-16)17(11)13(18)15-4-3-10(14)6-15/h9-12H,3-8H2,1-2H3.
What are the key properties of (3-fluoropyrrolidin-1-yl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone?
(3-fluoropyrrolidin-1-yl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone has a molecular weight of 255.34 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoropyrrolidin-1-yl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone is sourced from PubChem (CID 134435883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).