1-(2,5-dioxopyrrolidin-1-yl)-4-[[(2-iodoacetyl)amino]methyl]cyclohexane-1-carboxylic acid

C14H19IN2O5 — CID 66615878

IUPAC1-(2,5-dioxopyrrolidin-1-yl)-4-[[(2-iodoacetyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(CI)NCC1CCC(C(=O)O)(N2C(=O)CCC2=O)CC1
InChIInChI=1S/C14H19IN2O5/c15-7-10(18)16-8-9-3-5-14(6-4-9,13(21)22)17-11(19)1-2-12(17)20/h9H,1-8H2,(H,16,18)(H,21,22)
InChIKeyREMUISGGSZKZTD-UHFFFAOYSA-N
MW422.22 g/mol
LogP0.70
Rot. Bonds5

About 1-(2,5-dioxopyrrolidin-1-yl)-4-[[(2-iodoacetyl)amino]methyl]cyclohexane-1-carboxylic acid

1-(2,5-dioxopyrrolidin-1-yl)-4-[[(2-iodoacetyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 66615878) has the molecular formula C14H19IN2O5 and a molecular weight of 422.22 g/mol. Its IUPAC name is 1-(2,5-dioxopyrrolidin-1-yl)-4-[[(2-iodoacetyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-dioxopyrrolidin-1-yl)-4-[[(2-iodoacetyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID66615878
Molecular FormulaC14H19IN2O5
Molecular Weight422.22 g/mol
Exact Mass422.03
IUPAC Name1-(2,5-dioxopyrrolidin-1-yl)-4-[[(2-iodoacetyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(CI)NCC1CCC(C(=O)O)(N2C(=O)CCC2=O)CC1
InChIInChI=1S/C14H19IN2O5/c15-7-10(18)16-8-9-3-5-14(6-4-9,13(21)22)17-11(19)1-2-12(17)20/h9H,1-8H2,(H,16,18)(H,21,22)
InChIKeyREMUISGGSZKZTD-UHFFFAOYSA-N
XLogP0.70
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.22
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dioxopyrrolidin-1-yl)-4-[[(2-iodoacetyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2,5-dioxopyrrolidin-1-yl)-4-[[(2-iodoacetyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 66615878) is 1-(2,5-dioxopyrrolidin-1-yl)-4-[[(2-iodoacetyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2,5-dioxopyrrolidin-1-yl)-4-[[(2-iodoacetyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2,5-dioxopyrrolidin-1-yl)-4-[[(2-iodoacetyl)amino]methyl]cyclohexane-1-carboxylic acid is O=C(CI)NCC1CCC(C(=O)O)(N2C(=O)CCC2=O)CC1.
What is the InChIKey of 1-(2,5-dioxopyrrolidin-1-yl)-4-[[(2-iodoacetyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is REMUISGGSZKZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IN2O5/c15-7-10(18)16-8-9-3-5-14(6-4-9,13(21)22)17-11(19)1-2-12(17)20/h9H,1-8H2,(H,16,18)(H,21,22).
What are the key properties of 1-(2,5-dioxopyrrolidin-1-yl)-4-[[(2-iodoacetyl)amino]methyl]cyclohexane-1-carboxylic acid?
1-(2,5-dioxopyrrolidin-1-yl)-4-[[(2-iodoacetyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 422.22 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dioxopyrrolidin-1-yl)-4-[[(2-iodoacetyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66615878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).