3-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolidine-3-carboxylic acid

C15H25FN2O4 — CID 115053517

IUPAC3-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(N2CCC(F)(C(=O)O)C2)CC1
InChIInChI=1S/C15H25FN2O4/c1-14(2,3)22-13(21)17-7-4-11(5-8-17)18-9-6-15(16,10-18)12(19)20/h11H,4-10H2,1-3H3,(H,19,20)
InChIKeyXYYBQBQALDNHIW-UHFFFAOYSA-N
MW316.37 g/mol
LogP1.88
Rot. Bonds2

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

3-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolidine-3-carboxylic acid (PubChem CID 115053517) has the molecular formula C15H25FN2O4 and a molecular weight of 316.37 g/mol. Its IUPAC name is 3-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolidine-3-carboxylic acid
PubChem CID115053517
Molecular FormulaC15H25FN2O4
Molecular Weight316.37 g/mol
Exact Mass316.18
IUPAC Name3-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(N2CCC(F)(C(=O)O)C2)CC1
InChIInChI=1S/C15H25FN2O4/c1-14(2,3)22-13(21)17-7-4-11(5-8-17)18-9-6-15(16,10-18)12(19)20/h11H,4-10H2,1-3H3,(H,19,20)
InChIKeyXYYBQBQALDNHIW-UHFFFAOYSA-N
XLogP1.88
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolidine-3-carboxylic acid (CID 115053517) is 3-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCC(N2CCC(F)(C(=O)O)C2)CC1.
What is the InChIKey of 3-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is XYYBQBQALDNHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FN2O4/c1-14(2,3)22-13(21)17-7-4-11(5-8-17)18-9-6-15(16,10-18)12(19)20/h11H,4-10H2,1-3H3,(H,19,20).
What are the key properties of 3-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolidine-3-carboxylic acid?
3-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 316.37 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 115053517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).