(3,3-difluorocyclobutyl) 3,4-dihydropyridine-5-carboxylate

C10H11F2NO2 — CID 160531595

IUPAC(3,3-difluorocyclobutyl) 3,4-dihydropyridine-5-carboxylate
SMILESO=C(OC1CC(F)(F)C1)C1=CN=CCC1
InChIInChI=1S/C10H11F2NO2/c11-10(12)4-8(5-10)15-9(14)7-2-1-3-13-6-7/h3,6,8H,1-2,4-5H2
InChIKeyQVPPLEDCWQFYTA-UHFFFAOYSA-N
MW215.20 g/mol
LogP2.08
Rot. Bonds2

About (3,3-difluorocyclobutyl) 3,4-dihydropyridine-5-carboxylate

(3,3-difluorocyclobutyl) 3,4-dihydropyridine-5-carboxylate (PubChem CID 160531595) has the molecular formula C10H11F2NO2 and a molecular weight of 215.20 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl) 3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl) 3,4-dihydropyridine-5-carboxylate
PubChem CID160531595
Molecular FormulaC10H11F2NO2
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name(3,3-difluorocyclobutyl) 3,4-dihydropyridine-5-carboxylate
SMILESO=C(OC1CC(F)(F)C1)C1=CN=CCC1
InChIInChI=1S/C10H11F2NO2/c11-10(12)4-8(5-10)15-9(14)7-2-1-3-13-6-7/h3,6,8H,1-2,4-5H2
InChIKeyQVPPLEDCWQFYTA-UHFFFAOYSA-N
XLogP2.08
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Butyl 3,4-dihydropyridine-5-carboxylate
CID 158993568
Ethyl 3,4-dihydropyridine-5-carboxylate
CID 159338711
Prop-2-enyl 3,4-dihydropyridine-5-carboxylate
CID 122539128

Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl) 3,4-dihydropyridine-5-carboxylate?
The IUPAC name of (3,3-difluorocyclobutyl) 3,4-dihydropyridine-5-carboxylate (CID 160531595) is (3,3-difluorocyclobutyl) 3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for (3,3-difluorocyclobutyl) 3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for (3,3-difluorocyclobutyl) 3,4-dihydropyridine-5-carboxylate is O=C(OC1CC(F)(F)C1)C1=CN=CCC1.
What is the InChIKey of (3,3-difluorocyclobutyl) 3,4-dihydropyridine-5-carboxylate?
The InChIKey is QVPPLEDCWQFYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO2/c11-10(12)4-8(5-10)15-9(14)7-2-1-3-13-6-7/h3,6,8H,1-2,4-5H2.
What are the key properties of (3,3-difluorocyclobutyl) 3,4-dihydropyridine-5-carboxylate?
(3,3-difluorocyclobutyl) 3,4-dihydropyridine-5-carboxylate has a molecular weight of 215.20 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl) 3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 160531595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).