3-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-6-pentan-2-ylpyran-2-one

C16H21F2NO3 — CID 170512511

IUPAC3-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-6-pentan-2-ylpyran-2-one
SMILESCCCC(C)c1cc(C)c(C(=O)N2CCC(F)(F)C2)c(=O)o1
InChIInChI=1S/C16H21F2NO3/c1-4-5-10(2)12-8-11(3)13(15(21)22-12)14(20)19-7-6-16(17,18)9-19/h8,10H,4-7,9H2,1-3H3
InChIKeyKVUDCQFEWMSTLB-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.33
Rot. Bonds4

About 3-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-6-pentan-2-ylpyran-2-one

3-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-6-pentan-2-ylpyran-2-one (PubChem CID 170512511) has the molecular formula C16H21F2NO3 and a molecular weight of 313.34 g/mol. Its IUPAC name is 3-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-6-pentan-2-ylpyran-2-one.

Molecular Properties

Compound Name3-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-6-pentan-2-ylpyran-2-one
PubChem CID170512511
Molecular FormulaC16H21F2NO3
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC Name3-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-6-pentan-2-ylpyran-2-one
SMILESCCCC(C)c1cc(C)c(C(=O)N2CCC(F)(F)C2)c(=O)o1
InChIInChI=1S/C16H21F2NO3/c1-4-5-10(2)12-8-11(3)13(15(21)22-12)14(20)19-7-6-16(17,18)9-19/h8,10H,4-7,9H2,1-3H3
InChIKeyKVUDCQFEWMSTLB-UHFFFAOYSA-N
XLogP3.33
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-6-pentan-2-ylpyran-2-one?
The IUPAC name of 3-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-6-pentan-2-ylpyran-2-one (CID 170512511) is 3-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-6-pentan-2-ylpyran-2-one.
What is the SMILES notation for 3-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-6-pentan-2-ylpyran-2-one?
The canonical SMILES for 3-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-6-pentan-2-ylpyran-2-one is CCCC(C)c1cc(C)c(C(=O)N2CCC(F)(F)C2)c(=O)o1.
What is the InChIKey of 3-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-6-pentan-2-ylpyran-2-one?
The InChIKey is KVUDCQFEWMSTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO3/c1-4-5-10(2)12-8-11(3)13(15(21)22-12)14(20)19-7-6-16(17,18)9-19/h8,10H,4-7,9H2,1-3H3.
What are the key properties of 3-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-6-pentan-2-ylpyran-2-one?
3-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-6-pentan-2-ylpyran-2-one has a molecular weight of 313.34 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-6-pentan-2-ylpyran-2-one is sourced from PubChem (CID 170512511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).