methyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-iodobenzoate

C13H13IN2O4 — CID 168696403

IUPACmethyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-iodobenzoate
SMILESCOC(=O)c1ccc(N2CC(C(N)=O)CC2=O)c(I)c1
InChIInChI=1S/C13H13IN2O4/c1-20-13(19)7-2-3-10(9(14)4-7)16-6-8(12(15)18)5-11(16)17/h2-4,8H,5-6H2,1H3,(H2,15,18)
InChIKeyAMBWIFVHKLUVQD-UHFFFAOYSA-N
MW388.16 g/mol
LogP0.92
Rot. Bonds3

About methyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-iodobenzoate

methyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-iodobenzoate (PubChem CID 168696403) has the molecular formula C13H13IN2O4 and a molecular weight of 388.16 g/mol. Its IUPAC name is methyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-iodobenzoate.

Molecular Properties

Compound Namemethyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-iodobenzoate
PubChem CID168696403
Molecular FormulaC13H13IN2O4
Molecular Weight388.16 g/mol
Exact Mass387.99
IUPAC Namemethyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-iodobenzoate
SMILESCOC(=O)c1ccc(N2CC(C(N)=O)CC2=O)c(I)c1
InChIInChI=1S/C13H13IN2O4/c1-20-13(19)7-2-3-10(9(14)4-7)16-6-8(12(15)18)5-11(16)17/h2-4,8H,5-6H2,1H3,(H2,15,18)
InChIKeyAMBWIFVHKLUVQD-UHFFFAOYSA-N
XLogP0.92
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.16
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-cyanobenzoate
CID 168696400
methyl 1-(2-amino-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693319
1-(5-carbamoyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 50873701
(3S)-1-(4-carbamoyl-2-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 94076113
methyl 5-(4-carbamoyl-2-oxopyrrolidin-1-yl)-6-(methylamino)pyridine-3-carboxylate
CID 168696363
methyl 2-amino-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)benzoate
CID 168696431
methyl 3-bromo-4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methylbenzoate
CID 168696674
methyl 3-amino-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702177
4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-methylbenzoic acid
CID 168696744
methyl 2-(4-carbamoyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carboxylate
CID 168696464
methyl 3-(4-carbamoyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate
CID 168696475
3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid
CID 168696830

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-iodobenzoate?
The IUPAC name of methyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-iodobenzoate (CID 168696403) is methyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-iodobenzoate.
What is the SMILES notation for methyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-iodobenzoate?
The canonical SMILES for methyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-iodobenzoate is COC(=O)c1ccc(N2CC(C(N)=O)CC2=O)c(I)c1.
What is the InChIKey of methyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-iodobenzoate?
The InChIKey is AMBWIFVHKLUVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN2O4/c1-20-13(19)7-2-3-10(9(14)4-7)16-6-8(12(15)18)5-11(16)17/h2-4,8H,5-6H2,1H3,(H2,15,18).
What are the key properties of methyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-iodobenzoate?
methyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-iodobenzoate has a molecular weight of 388.16 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-iodobenzoate is sourced from PubChem (CID 168696403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).