methyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate

C11H11IN6O3 — CID 168656329

IUPACmethyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate
SMILESCOC(=O)c1nc(I)cnc1N1CC(CN=[N+]=[N-])CC1=O
InChIInChI=1S/C11H11IN6O3/c1-21-11(20)9-10(14-4-7(12)16-9)18-5-6(2-8(18)19)3-15-17-13/h4,6H,2-3,5H2,1H3
InChIKeyIFBMQDOLNCBVBI-UHFFFAOYSA-N
MW402.15 g/mol
LogP1.53
Rot. Bonds4

About methyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate

methyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate (PubChem CID 168656329) has the molecular formula C11H11IN6O3 and a molecular weight of 402.15 g/mol. Its IUPAC name is methyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate
PubChem CID168656329
Molecular FormulaC11H11IN6O3
Molecular Weight402.15 g/mol
Exact Mass401.99
IUPAC Namemethyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate
SMILESCOC(=O)c1nc(I)cnc1N1CC(CN=[N+]=[N-])CC1=O
InChIInChI=1S/C11H11IN6O3/c1-21-11(20)9-10(14-4-7(12)16-9)18-5-6(2-8(18)19)3-15-17-13/h4,6H,2-3,5H2,1H3
InChIKeyIFBMQDOLNCBVBI-UHFFFAOYSA-N
XLogP1.53
TPSA121.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.15
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate
CID 168666730
1-(5-iodo-3-methoxycarbonylpyrazin-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690785
methyl 6-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-3-carboxylate
CID 168656334
methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-bromopyridine-4-carboxylate
CID 168656337
methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1-methylpyrazole-4-carboxylate
CID 168657056
methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-(methylamino)pyridine-3-carboxylate
CID 168656250
4-(azidomethyl)-1-[5-(hydroxymethyl)-2-methylpyrimidin-4-yl]pyrrolidin-2-one
CID 168656998
methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-chlorobenzoate
CID 168656288
4-(azidomethyl)-1-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidin-2-one
CID 168657546
methyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]thiophene-2-carboxylate
CID 168656324
methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methylbenzoate
CID 168656653
methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate
CID 168656279

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate?
The IUPAC name of methyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate (CID 168656329) is methyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate is COC(=O)c1nc(I)cnc1N1CC(CN=[N+]=[N-])CC1=O.
What is the InChIKey of methyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate?
The InChIKey is IFBMQDOLNCBVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN6O3/c1-21-11(20)9-10(14-4-7(12)16-9)18-5-6(2-8(18)19)3-15-17-13/h4,6H,2-3,5H2,1H3.
What are the key properties of methyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate?
methyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate has a molecular weight of 402.15 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate is sourced from PubChem (CID 168656329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).