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

C10H14F2INO4 — CID 66719464

IUPAC4,4-difluoro-2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1(I)C(=O)O
InChIInChI=1S/C10H14F2INO4/c1-8(2,3)18-7(17)14-5-9(11,12)4-10(14,13)6(15)16/h4-5H2,1-3H3,(H,15,16)
InChIKeyWAARFRLGDSOBNJ-UHFFFAOYSA-N
MW377.13 g/mol
LogP2.48
Rot. Bonds1

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

4,4-difluoro-2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 66719464) has the molecular formula C10H14F2INO4 and a molecular weight of 377.13 g/mol. Its IUPAC name is 4,4-difluoro-2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4,4-difluoro-2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID66719464
Molecular FormulaC10H14F2INO4
Molecular Weight377.13 g/mol
Exact Mass376.99
IUPAC Name4,4-difluoro-2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1(I)C(=O)O
InChIInChI=1S/C10H14F2INO4/c1-8(2,3)18-7(17)14-5-9(11,12)4-10(14,13)6(15)16/h4-5H2,1-3H3,(H,15,16)
InChIKeyWAARFRLGDSOBNJ-UHFFFAOYSA-N
XLogP2.48
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.13
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4,4-difluoro-2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 66719464) is 4,4-difluoro-2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4,4-difluoro-2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4,4-difluoro-2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CC(F)(F)CC1(I)C(=O)O.
What is the InChIKey of 4,4-difluoro-2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WAARFRLGDSOBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2INO4/c1-8(2,3)18-7(17)14-5-9(11,12)4-10(14,13)6(15)16/h4-5H2,1-3H3,(H,15,16).
What are the key properties of 4,4-difluoro-2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
4,4-difluoro-2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 377.13 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66719464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).