3-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid

C13H21F2NO4 — CID 118102957

IUPAC3-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid
SMILESCC(CC(=O)O)[C@@H]1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21F2NO4/c1-8(5-10(17)18)9-6-13(14,15)7-16(9)11(19)20-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,17,18)/t8?,9-/m0/s1
InChIKeyCIRKUNOINRFOTG-GKAPJAKFSA-N
MW293.31 g/mol
LogP2.74
Rot. Bonds3

About 3-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid

3-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid (PubChem CID 118102957) has the molecular formula C13H21F2NO4 and a molecular weight of 293.31 g/mol. Its IUPAC name is 3-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid.

Molecular Properties

Compound Name3-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid
PubChem CID118102957
Molecular FormulaC13H21F2NO4
Molecular Weight293.31 g/mol
Exact Mass293.14
IUPAC Name3-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid
SMILESCC(CC(=O)O)[C@@H]1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21F2NO4/c1-8(5-10(17)18)9-6-13(14,15)7-16(9)11(19)20-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,17,18)/t8?,9-/m0/s1
InChIKeyCIRKUNOINRFOTG-GKAPJAKFSA-N
XLogP2.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid?
The IUPAC name of 3-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid (CID 118102957) is 3-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid.
What is the SMILES notation for 3-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid?
The canonical SMILES for 3-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid is CC(CC(=O)O)[C@@H]1CC(F)(F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 3-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid?
The InChIKey is CIRKUNOINRFOTG-GKAPJAKFSA-N. The full InChI is InChI=1S/C13H21F2NO4/c1-8(5-10(17)18)9-6-13(14,15)7-16(9)11(19)20-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,17,18)/t8?,9-/m0/s1.
What are the key properties of 3-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid?
3-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid has a molecular weight of 293.31 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid is sourced from PubChem (CID 118102957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).