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

C12H19F2NO4 — CID 121483125

IUPAC3-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@@H]1CCC(=O)O
InChIInChI=1S/C12H19F2NO4/c1-11(2,3)19-10(18)15-7-12(13,14)6-8(15)4-5-9(16)17/h8H,4-7H2,1-3H3,(H,16,17)/t8-/m0/s1
InChIKeyZEQYNJFVIQEFOZ-QMMMGPOBSA-N
MW279.28 g/mol
LogP2.50
Rot. Bonds3

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

3-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid (PubChem CID 121483125) has the molecular formula C12H19F2NO4 and a molecular weight of 279.28 g/mol. Its IUPAC name is 3-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
PubChem CID121483125
Molecular FormulaC12H19F2NO4
Molecular Weight279.28 g/mol
Exact Mass279.13
IUPAC Name3-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@@H]1CCC(=O)O
InChIInChI=1S/C12H19F2NO4/c1-11(2,3)19-10(18)15-7-12(13,14)6-8(15)4-5-9(16)17/h8H,4-7H2,1-3H3,(H,16,17)/t8-/m0/s1
InChIKeyZEQYNJFVIQEFOZ-QMMMGPOBSA-N
XLogP2.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.50
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]propanoic acid?
The IUPAC name of 3-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid (CID 121483125) is 3-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid is CC(C)(C)OC(=O)N1CC(F)(F)C[C@@H]1CCC(=O)O.
What is the InChIKey of 3-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid?
The InChIKey is ZEQYNJFVIQEFOZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H19F2NO4/c1-11(2,3)19-10(18)15-7-12(13,14)6-8(15)4-5-9(16)17/h8H,4-7H2,1-3H3,(H,16,17)/t8-/m0/s1.
What are the key properties of 3-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid?
3-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid has a molecular weight of 279.28 g/mol, XLogP of 2.50, 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]propanoic acid is sourced from PubChem (CID 121483125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).