methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-(methylamino)pyridine-3-carboxylate

C13H16N6O3 — CID 168656250

IUPACmethyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-(methylamino)pyridine-3-carboxylate
SMILESCNc1ncc(C(=O)OC)cc1N1CC(CN=[N+]=[N-])CC1=O
InChIInChI=1S/C13H16N6O3/c1-15-12-10(4-9(6-16-12)13(21)22-2)19-7-8(3-11(19)20)5-17-18-14/h4,6,8H,3,5,7H2,1-2H3,(H,15,16)
InChIKeyMCUZNUPGMNOXNW-UHFFFAOYSA-N
MW304.31 g/mol
LogP1.57
Rot. Bonds5

About methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-(methylamino)pyridine-3-carboxylate

methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-(methylamino)pyridine-3-carboxylate (PubChem CID 168656250) has the molecular formula C13H16N6O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-(methylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-(methylamino)pyridine-3-carboxylate
PubChem CID168656250
Molecular FormulaC13H16N6O3
Molecular Weight304.31 g/mol
Exact Mass304.13
IUPAC Namemethyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-(methylamino)pyridine-3-carboxylate
SMILESCNc1ncc(C(=O)OC)cc1N1CC(CN=[N+]=[N-])CC1=O
InChIInChI=1S/C13H16N6O3/c1-15-12-10(4-9(6-16-12)13(21)22-2)19-7-8(3-11(19)20)5-17-18-14/h4,6,8H,3,5,7H2,1-2H3,(H,15,16)
InChIKeyMCUZNUPGMNOXNW-UHFFFAOYSA-N
XLogP1.57
TPSA120.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.57
H-Bond Donors ≤ 51
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-chlorobenzoate
CID 168656288
methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methylbenzoate
CID 168656653
methyl 5-(4-carbamoyl-2-oxopyrrolidin-1-yl)-6-(methylamino)pyridine-3-carboxylate
CID 168696363
ethyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-(methylamino)benzoate
CID 168656101
methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate
CID 168656279
methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate
CID 168656305
methyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]thiophene-2-carboxylate
CID 168656324
methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1-methylpyrazole-4-carboxylate
CID 168657056
methyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate
CID 168656329
4-(azidomethyl)-1-[4-chloro-6-(methylamino)pyrimidin-5-yl]pyrrolidin-2-one
CID 168656260

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-(methylamino)pyridine-3-carboxylate?
The IUPAC name of methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-(methylamino)pyridine-3-carboxylate (CID 168656250) is methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-(methylamino)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-(methylamino)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-(methylamino)pyridine-3-carboxylate is CNc1ncc(C(=O)OC)cc1N1CC(CN=[N+]=[N-])CC1=O.
What is the InChIKey of methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-(methylamino)pyridine-3-carboxylate?
The InChIKey is MCUZNUPGMNOXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O3/c1-15-12-10(4-9(6-16-12)13(21)22-2)19-7-8(3-11(19)20)5-17-18-14/h4,6,8H,3,5,7H2,1-2H3,(H,15,16).
What are the key properties of methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-(methylamino)pyridine-3-carboxylate?
methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-(methylamino)pyridine-3-carboxylate has a molecular weight of 304.31 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-(methylamino)pyridine-3-carboxylate is sourced from PubChem (CID 168656250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).