dimethyl (2R)-2-[(2-fluoro-5-iodobenzoyl)amino]pentanedioate

C14H15FINO5 — CID 67868101

IUPACdimethyl (2R)-2-[(2-fluoro-5-iodobenzoyl)amino]pentanedioate
SMILESCOC(=O)CC[C@@H](NC(=O)c1cc(I)ccc1F)C(=O)OC
InChIInChI=1S/C14H15FINO5/c1-21-12(18)6-5-11(14(20)22-2)17-13(19)9-7-8(16)3-4-10(9)15/h3-4,7,11H,5-6H2,1-2H3,(H,17,19)/t11-/m1/s1
InChIKeyOTQZUHGTBVYMLH-LLVKDONJSA-N
MW423.18 g/mol
LogP1.65
Rot. Bonds6

About dimethyl (2R)-2-[(2-fluoro-5-iodobenzoyl)amino]pentanedioate

dimethyl (2R)-2-[(2-fluoro-5-iodobenzoyl)amino]pentanedioate (PubChem CID 67868101) has the molecular formula C14H15FINO5 and a molecular weight of 423.18 g/mol. Its IUPAC name is dimethyl (2R)-2-[(2-fluoro-5-iodobenzoyl)amino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2R)-2-[(2-fluoro-5-iodobenzoyl)amino]pentanedioate
PubChem CID67868101
Molecular FormulaC14H15FINO5
Molecular Weight423.18 g/mol
Exact Mass423.00
IUPAC Namedimethyl (2R)-2-[(2-fluoro-5-iodobenzoyl)amino]pentanedioate
SMILESCOC(=O)CC[C@@H](NC(=O)c1cc(I)ccc1F)C(=O)OC
InChIInChI=1S/C14H15FINO5/c1-21-12(18)6-5-11(14(20)22-2)17-13(19)9-7-8(16)3-4-10(9)15/h3-4,7,11H,5-6H2,1-2H3,(H,17,19)/t11-/m1/s1
InChIKeyOTQZUHGTBVYMLH-LLVKDONJSA-N
XLogP1.65
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.18
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-2-[(2-fluoro-5-iodobenzoyl)amino]pentanedioate?
The IUPAC name of dimethyl (2R)-2-[(2-fluoro-5-iodobenzoyl)amino]pentanedioate (CID 67868101) is dimethyl (2R)-2-[(2-fluoro-5-iodobenzoyl)amino]pentanedioate.
What is the SMILES notation for dimethyl (2R)-2-[(2-fluoro-5-iodobenzoyl)amino]pentanedioate?
The canonical SMILES for dimethyl (2R)-2-[(2-fluoro-5-iodobenzoyl)amino]pentanedioate is COC(=O)CC[C@@H](NC(=O)c1cc(I)ccc1F)C(=O)OC.
What is the InChIKey of dimethyl (2R)-2-[(2-fluoro-5-iodobenzoyl)amino]pentanedioate?
The InChIKey is OTQZUHGTBVYMLH-LLVKDONJSA-N. The full InChI is InChI=1S/C14H15FINO5/c1-21-12(18)6-5-11(14(20)22-2)17-13(19)9-7-8(16)3-4-10(9)15/h3-4,7,11H,5-6H2,1-2H3,(H,17,19)/t11-/m1/s1.
What are the key properties of dimethyl (2R)-2-[(2-fluoro-5-iodobenzoyl)amino]pentanedioate?
dimethyl (2R)-2-[(2-fluoro-5-iodobenzoyl)amino]pentanedioate has a molecular weight of 423.18 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-[(2-fluoro-5-iodobenzoyl)amino]pentanedioate is sourced from PubChem (CID 67868101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).