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

C12H12BrN5O3 — CID 168656337

IUPACmethyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-bromopyridine-4-carboxylate
SMILESCOC(=O)c1cc(Br)ncc1N1CC(CN=[N+]=[N-])CC1=O
InChIInChI=1S/C12H12BrN5O3/c1-21-12(20)8-3-10(13)15-5-9(8)18-6-7(2-11(18)19)4-16-17-14/h3,5,7H,2,4,6H2,1H3
InChIKeyYZEIQSFTJCVPIE-UHFFFAOYSA-N
MW354.16 g/mol
LogP2.29
Rot. Bonds4

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

methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-bromopyridine-4-carboxylate (PubChem CID 168656337) has the molecular formula C12H12BrN5O3 and a molecular weight of 354.16 g/mol. Its IUPAC name is methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-bromopyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-bromopyridine-4-carboxylate
PubChem CID168656337
Molecular FormulaC12H12BrN5O3
Molecular Weight354.16 g/mol
Exact Mass353.01
IUPAC Namemethyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-bromopyridine-4-carboxylate
SMILESCOC(=O)c1cc(Br)ncc1N1CC(CN=[N+]=[N-])CC1=O
InChIInChI=1S/C12H12BrN5O3/c1-21-12(20)8-3-10(13)15-5-9(8)18-6-7(2-11(18)19)4-16-17-14/h3,5,7H,2,4,6H2,1H3
InChIKeyYZEIQSFTJCVPIE-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': '2-halo_pyridine', '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 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate
CID 168656305
methyl 2-bromo-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylate
CID 168675576
methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate
CID 168656279
methyl 6-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-3-carboxylate
CID 168656334
methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-(methylamino)pyridine-3-carboxylate
CID 168656250
methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1-methylpyrazole-4-carboxylate
CID 168657056
methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methylbenzoate
CID 168656653
methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-chlorobenzoate
CID 168656288
ethyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromobenzoate
CID 168656094
methyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]thiophene-2-carboxylate
CID 168656324
methyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate
CID 168656329
4-(azidomethyl)-1-(2,4-dibromo-5-methoxyphenyl)pyrrolidin-2-one
CID 168656397

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-bromopyridine-4-carboxylate?
The IUPAC name of methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-bromopyridine-4-carboxylate (CID 168656337) is methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-bromopyridine-4-carboxylate.
What is the SMILES notation for methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-bromopyridine-4-carboxylate?
The canonical SMILES for methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-bromopyridine-4-carboxylate is COC(=O)c1cc(Br)ncc1N1CC(CN=[N+]=[N-])CC1=O.
What is the InChIKey of methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-bromopyridine-4-carboxylate?
The InChIKey is YZEIQSFTJCVPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5O3/c1-21-12(20)8-3-10(13)15-5-9(8)18-6-7(2-11(18)19)4-16-17-14/h3,5,7H,2,4,6H2,1H3.
What are the key properties of methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-bromopyridine-4-carboxylate?
methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-bromopyridine-4-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 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-bromopyridine-4-carboxylate is sourced from PubChem (CID 168656337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).