4-(3,3-difluoropentyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C15H25F2NO4 — CID 69471954

IUPAC4-(3,3-difluoropentyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCCC(F)(F)CCC1CC(C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H25F2NO4/c1-5-15(16,17)7-6-10-8-11(12(19)20)18(9-10)13(21)22-14(2,3)4/h10-11H,5-9H2,1-4H3,(H,19,20)
InChIKeySYTAAMLYKKFYFA-UHFFFAOYSA-N
MW321.36 g/mol
LogP3.52
Rot. Bonds5

About 4-(3,3-difluoropentyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

4-(3,3-difluoropentyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 69471954) has the molecular formula C15H25F2NO4 and a molecular weight of 321.36 g/mol. Its IUPAC name is 4-(3,3-difluoropentyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3,3-difluoropentyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID69471954
Molecular FormulaC15H25F2NO4
Molecular Weight321.36 g/mol
Exact Mass321.18
IUPAC Name4-(3,3-difluoropentyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCCC(F)(F)CCC1CC(C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H25F2NO4/c1-5-15(16,17)7-6-10-8-11(12(19)20)18(9-10)13(21)22-14(2,3)4/h10-11H,5-9H2,1-4H3,(H,19,20)
InChIKeySYTAAMLYKKFYFA-UHFFFAOYSA-N
XLogP3.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoropentyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(3,3-difluoropentyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 69471954) is 4-(3,3-difluoropentyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(3,3-difluoropentyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(3,3-difluoropentyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CCC(F)(F)CCC1CC(C(=O)O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 4-(3,3-difluoropentyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SYTAAMLYKKFYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F2NO4/c1-5-15(16,17)7-6-10-8-11(12(19)20)18(9-10)13(21)22-14(2,3)4/h10-11H,5-9H2,1-4H3,(H,19,20).
What are the key properties of 4-(3,3-difluoropentyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
4-(3,3-difluoropentyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 321.36 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoropentyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69471954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).