methyl 1-(2-iodo-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate

C11H11IN2O3 — CID 168695320

IUPACmethyl 1-(2-iodo-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cccnc2I)C1
InChIInChI=1S/C11H11IN2O3/c1-17-11(16)7-5-9(15)14(6-7)8-3-2-4-13-10(8)12/h2-4,7H,5-6H2,1H3
InChIKeyYPQGYYYUHPUVHP-UHFFFAOYSA-N
MW346.12 g/mol
LogP1.21
Rot. Bonds2

About methyl 1-(2-iodo-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(2-iodo-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 168695320) has the molecular formula C11H11IN2O3 and a molecular weight of 346.12 g/mol. Its IUPAC name is methyl 1-(2-iodo-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-iodo-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID168695320
Molecular FormulaC11H11IN2O3
Molecular Weight346.12 g/mol
Exact Mass345.98
IUPAC Namemethyl 1-(2-iodo-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cccnc2I)C1
InChIInChI=1S/C11H11IN2O3/c1-17-11(16)7-5-9(15)14(6-7)8-3-2-4-13-10(8)12/h2-4,7H,5-6H2,1H3
InChIKeyYPQGYYYUHPUVHP-UHFFFAOYSA-N
XLogP1.21
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.12
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694888
methyl 1-(3-ethyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168693214
methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075738
methyl 5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate
CID 50879609
methyl (3S)-5-oxo-1-(2-piperidin-1-ylphenyl)pyrrolidine-3-carboxylate
CID 94077585
methyl 1-(3-cyano-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168694996
methyl 1-(3-methyl-4-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168693768
methyl 5-oxo-1-pyridin-3-ylpyrrolidine-3-carboxylate
CID 50873886
methyl 1-(1,3-benzoxazol-4-yl)-5-oxopyrrolidine-3-carboxylate
CID 168695311
methyl 1-isoquinolin-8-yl-5-oxopyrrolidine-3-carboxylate
CID 168695069
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
methyl 1-(2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694884

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-iodo-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(2-iodo-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate (CID 168695320) is methyl 1-(2-iodo-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2-iodo-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(2-iodo-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2cccnc2I)C1.
What is the InChIKey of methyl 1-(2-iodo-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is YPQGYYYUHPUVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN2O3/c1-17-11(16)7-5-9(15)14(6-7)8-3-2-4-13-10(8)12/h2-4,7H,5-6H2,1H3.
What are the key properties of methyl 1-(2-iodo-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(2-iodo-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 346.12 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-iodo-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168695320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).