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

C13H21F2NO4 — CID 118102672

IUPAC3-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylpropanoic acid
SMILESCC(C[C@H]1CC(F)(F)CN1C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H21F2NO4/c1-8(10(17)18)5-9-6-13(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
InChIKeyLHIKPXMQSSMXBR-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]-2-methylpropanoic acid

3-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylpropanoic acid (PubChem CID 118102672) 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]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylpropanoic acid
PubChem CID118102672
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]-2-methylpropanoic acid
SMILESCC(C[C@H]1CC(F)(F)CN1C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H21F2NO4/c1-8(10(17)18)5-9-6-13(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
InChIKeyLHIKPXMQSSMXBR-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]-2-methylpropanoic acid?
The IUPAC name of 3-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylpropanoic acid (CID 118102672) is 3-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylpropanoic acid is CC(C[C@H]1CC(F)(F)CN1C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 3-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylpropanoic acid?
The InChIKey is LHIKPXMQSSMXBR-GKAPJAKFSA-N. The full InChI is InChI=1S/C13H21F2NO4/c1-8(10(17)18)5-9-6-13(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]-2-methylpropanoic acid?
3-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylpropanoic 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]-2-methylpropanoic acid is sourced from PubChem (CID 118102672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).