[(3R,4R)-3-tert-butyl-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclobutyl)methanone

C13H20F3NO — CID 155261572

IUPAC[(3R,4R)-3-tert-butyl-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclobutyl)methanone
SMILESCC(C)(C)[C@@H]1CN(C(=O)C2CC(F)(F)C2)C[C@@H]1F
InChIInChI=1S/C13H20F3NO/c1-12(2,3)9-6-17(7-10(9)14)11(18)8-4-13(15,16)5-8/h8-10H,4-7H2,1-3H3/t9-,10+/m1/s1
InChIKeyINPOATFBIQHJGC-ZJUUUORDSA-N
MW263.30 g/mol
LogP2.87
Rot. Bonds1

About [(3R,4R)-3-tert-butyl-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclobutyl)methanone

[(3R,4R)-3-tert-butyl-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclobutyl)methanone (PubChem CID 155261572) has the molecular formula C13H20F3NO and a molecular weight of 263.30 g/mol. Its IUPAC name is [(3R,4R)-3-tert-butyl-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclobutyl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-tert-butyl-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclobutyl)methanone
PubChem CID155261572
Molecular FormulaC13H20F3NO
Molecular Weight263.30 g/mol
Exact Mass263.15
IUPAC Name[(3R,4R)-3-tert-butyl-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclobutyl)methanone
SMILESCC(C)(C)[C@@H]1CN(C(=O)C2CC(F)(F)C2)C[C@@H]1F
InChIInChI=1S/C13H20F3NO/c1-12(2,3)9-6-17(7-10(9)14)11(18)8-4-13(15,16)5-8/h8-10H,4-7H2,1-3H3/t9-,10+/m1/s1
InChIKeyINPOATFBIQHJGC-ZJUUUORDSA-N
XLogP2.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-tert-butyl-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclobutyl)methanone?
The IUPAC name of [(3R,4R)-3-tert-butyl-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclobutyl)methanone (CID 155261572) is [(3R,4R)-3-tert-butyl-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclobutyl)methanone.
What is the SMILES notation for [(3R,4R)-3-tert-butyl-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclobutyl)methanone?
The canonical SMILES for [(3R,4R)-3-tert-butyl-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclobutyl)methanone is CC(C)(C)[C@@H]1CN(C(=O)C2CC(F)(F)C2)C[C@@H]1F.
What is the InChIKey of [(3R,4R)-3-tert-butyl-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclobutyl)methanone?
The InChIKey is INPOATFBIQHJGC-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H20F3NO/c1-12(2,3)9-6-17(7-10(9)14)11(18)8-4-13(15,16)5-8/h8-10H,4-7H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of [(3R,4R)-3-tert-butyl-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclobutyl)methanone?
[(3R,4R)-3-tert-butyl-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclobutyl)methanone has a molecular weight of 263.30 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-tert-butyl-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclobutyl)methanone is sourced from PubChem (CID 155261572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).