(2S)-4,4-difluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C11H17F2NO4 — CID 66705727

IUPAC(2S)-4,4-difluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@@]1(C)C(=O)O
InChIInChI=1S/C11H17F2NO4/c1-9(2,3)18-8(17)14-6-11(12,13)5-10(14,4)7(15)16/h5-6H2,1-4H3,(H,15,16)/t10-/m0/s1
InChIKeyJWWNJDSEXLKVLH-JTQLQIEISA-N
MW265.26 g/mol
LogP2.11
Rot. Bonds1

About (2S)-4,4-difluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S)-4,4-difluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 66705727) has the molecular formula C11H17F2NO4 and a molecular weight of 265.26 g/mol. Its IUPAC name is (2S)-4,4-difluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4,4-difluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID66705727
Molecular FormulaC11H17F2NO4
Molecular Weight265.26 g/mol
Exact Mass265.11
IUPAC Name(2S)-4,4-difluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@@]1(C)C(=O)O
InChIInChI=1S/C11H17F2NO4/c1-9(2,3)18-8(17)14-6-11(12,13)5-10(14,4)7(15)16/h5-6H2,1-4H3,(H,15,16)/t10-/m0/s1
InChIKeyJWWNJDSEXLKVLH-JTQLQIEISA-N
XLogP2.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4,4-difluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 66705727) is (2S)-4,4-difluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4,4-difluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4,4-difluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CC(F)(F)C[C@@]1(C)C(=O)O.
What is the InChIKey of (2S)-4,4-difluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JWWNJDSEXLKVLH-JTQLQIEISA-N. The full InChI is InChI=1S/C11H17F2NO4/c1-9(2,3)18-8(17)14-6-11(12,13)5-10(14,4)7(15)16/h5-6H2,1-4H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-4,4-difluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S)-4,4-difluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 265.26 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66705727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).