1-ethoxycarbonyl-4,4-difluoro-2-(3-iodopropyl)pyrrolidine-2-carboxylic acid

C11H16F2INO4 — CID 172812116

IUPAC1-ethoxycarbonyl-4,4-difluoro-2-(3-iodopropyl)pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)N1CC(F)(F)CC1(CCCI)C(=O)O
InChIInChI=1S/C11H16F2INO4/c1-2-19-9(18)15-7-11(12,13)6-10(15,8(16)17)4-3-5-14/h2-7H2,1H3,(H,16,17)
InChIKeySHYDDPLDAAKOIB-UHFFFAOYSA-N
MW391.15 g/mol
LogP2.52
Rot. Bonds5

About 1-ethoxycarbonyl-4,4-difluoro-2-(3-iodopropyl)pyrrolidine-2-carboxylic acid

1-ethoxycarbonyl-4,4-difluoro-2-(3-iodopropyl)pyrrolidine-2-carboxylic acid (PubChem CID 172812116) has the molecular formula C11H16F2INO4 and a molecular weight of 391.15 g/mol. Its IUPAC name is 1-ethoxycarbonyl-4,4-difluoro-2-(3-iodopropyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-ethoxycarbonyl-4,4-difluoro-2-(3-iodopropyl)pyrrolidine-2-carboxylic acid
PubChem CID172812116
Molecular FormulaC11H16F2INO4
Molecular Weight391.15 g/mol
Exact Mass391.01
IUPAC Name1-ethoxycarbonyl-4,4-difluoro-2-(3-iodopropyl)pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)N1CC(F)(F)CC1(CCCI)C(=O)O
InChIInChI=1S/C11H16F2INO4/c1-2-19-9(18)15-7-11(12,13)6-10(15,8(16)17)4-3-5-14/h2-7H2,1H3,(H,16,17)
InChIKeySHYDDPLDAAKOIB-UHFFFAOYSA-N
XLogP2.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.15
LogP ≤ 52.52
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxycarbonyl-4,4-difluoro-2-(3-iodopropyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-ethoxycarbonyl-4,4-difluoro-2-(3-iodopropyl)pyrrolidine-2-carboxylic acid (CID 172812116) is 1-ethoxycarbonyl-4,4-difluoro-2-(3-iodopropyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-ethoxycarbonyl-4,4-difluoro-2-(3-iodopropyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-ethoxycarbonyl-4,4-difluoro-2-(3-iodopropyl)pyrrolidine-2-carboxylic acid is CCOC(=O)N1CC(F)(F)CC1(CCCI)C(=O)O.
What is the InChIKey of 1-ethoxycarbonyl-4,4-difluoro-2-(3-iodopropyl)pyrrolidine-2-carboxylic acid?
The InChIKey is SHYDDPLDAAKOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2INO4/c1-2-19-9(18)15-7-11(12,13)6-10(15,8(16)17)4-3-5-14/h2-7H2,1H3,(H,16,17).
What are the key properties of 1-ethoxycarbonyl-4,4-difluoro-2-(3-iodopropyl)pyrrolidine-2-carboxylic acid?
1-ethoxycarbonyl-4,4-difluoro-2-(3-iodopropyl)pyrrolidine-2-carboxylic acid has a molecular weight of 391.15 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxycarbonyl-4,4-difluoro-2-(3-iodopropyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 172812116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).