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

C12H12BrN5O3 — CID 168656334

IUPACmethyl 6-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CC(CN=[N+]=[N-])CC2=O)c(Br)c1
InChIInChI=1S/C12H12BrN5O3/c1-21-12(20)8-3-9(13)11(15-5-8)18-6-7(2-10(18)19)4-16-17-14/h3,5,7H,2,4,6H2,1H3
InChIKeyGAYPAYKABLFNCE-UHFFFAOYSA-N
MW354.16 g/mol
LogP2.29
Rot. Bonds4

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

methyl 6-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-3-carboxylate (PubChem CID 168656334) has the molecular formula C12H12BrN5O3 and a molecular weight of 354.16 g/mol. Its IUPAC name is methyl 6-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-3-carboxylate
PubChem CID168656334
Molecular FormulaC12H12BrN5O3
Molecular Weight354.16 g/mol
Exact Mass353.01
IUPAC Namemethyl 6-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CC(CN=[N+]=[N-])CC2=O)c(Br)c1
InChIInChI=1S/C12H12BrN5O3/c1-21-12(20)8-3-9(13)11(15-5-8)18-6-7(2-10(18)19)4-16-17-14/h3,5,7H,2,4,6H2,1H3
InChIKeyGAYPAYKABLFNCE-UHFFFAOYSA-N
XLogP2.29
TPSA108.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-(methylamino)pyridine-3-carboxylate
CID 168656250
methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-bromopyridine-4-carboxylate
CID 168656337
methyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate
CID 168656329
methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methylbenzoate
CID 168656653
methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-chlorobenzoate
CID 168656288
methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate
CID 168656305
methyl 6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylate
CID 168662345
4-(azidomethyl)-1-(4-bromoisoquinolin-1-yl)pyrrolidin-2-one
CID 168657621
methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1-methylpyrazole-4-carboxylate
CID 168657056
4-(azidomethyl)-1-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidin-2-one
CID 168657546
4-(azidomethyl)-1-(5-bromo-4-methyl-2-pyridinyl)pyrrolidin-2-one
CID 168656638
methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate
CID 168656279

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-3-carboxylate?
The IUPAC name of methyl 6-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-3-carboxylate (CID 168656334) is methyl 6-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-3-carboxylate?
The canonical SMILES for methyl 6-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-3-carboxylate is COC(=O)c1cnc(N2CC(CN=[N+]=[N-])CC2=O)c(Br)c1.
What is the InChIKey of methyl 6-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-3-carboxylate?
The InChIKey is GAYPAYKABLFNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5O3/c1-21-12(20)8-3-9(13)11(15-5-8)18-6-7(2-10(18)19)4-16-17-14/h3,5,7H,2,4,6H2,1H3.
What are the key properties of methyl 6-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-3-carboxylate?
methyl 6-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-3-carboxylate has a molecular weight of 354.16 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-3-carboxylate is sourced from PubChem (CID 168656334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).