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

C13H13FN4O3 — CID 168656279

IUPACmethyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1N1CC(CN=[N+]=[N-])CC1=O
InChIInChI=1S/C13H13FN4O3/c1-21-13(20)10-5-9(14)2-3-11(10)18-7-8(4-12(18)19)6-16-17-15/h2-3,5,8H,4,6-7H2,1H3
InChIKeyUREUWGGQORWLMW-UHFFFAOYSA-N
MW292.27 g/mol
LogP2.28
Rot. Bonds4

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

methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate (PubChem CID 168656279) has the molecular formula C13H13FN4O3 and a molecular weight of 292.27 g/mol. Its IUPAC name is methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate
PubChem CID168656279
Molecular FormulaC13H13FN4O3
Molecular Weight292.27 g/mol
Exact Mass292.10
IUPAC Namemethyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1N1CC(CN=[N+]=[N-])CC1=O
InChIInChI=1S/C13H13FN4O3/c1-21-13(20)10-5-9(14)2-3-11(10)18-7-8(4-12(18)19)6-16-17-15/h2-3,5,8H,4,6-7H2,1H3
InChIKeyUREUWGGQORWLMW-UHFFFAOYSA-N
XLogP2.28
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate
CID 168656305
methyl 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate
CID 168666680
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 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-bromopyridine-4-carboxylate
CID 168656337
4-(azidomethyl)-1-(4-fluoro-2-iodophenyl)pyrrolidin-2-one
CID 168657948
4-(azidomethyl)-1-(5-fluoro-2-methylphenyl)pyrrolidin-2-one
CID 168656752
ethyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromobenzoate
CID 168656094
4-(azidomethyl)-1-(2-bromo-5-fluorophenyl)pyrrolidin-2-one
CID 168657674
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
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-hydroxybenzoic acid
CID 168657961

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate?
The IUPAC name of methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate (CID 168656279) is methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate.
What is the SMILES notation for methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate?
The canonical SMILES for methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate is COC(=O)c1cc(F)ccc1N1CC(CN=[N+]=[N-])CC1=O.
What is the InChIKey of methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate?
The InChIKey is UREUWGGQORWLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3/c1-21-13(20)10-5-9(14)2-3-11(10)18-7-8(4-12(18)19)6-16-17-15/h2-3,5,8H,4,6-7H2,1H3.
What are the key properties of methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate?
methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate has a molecular weight of 292.27 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate is sourced from PubChem (CID 168656279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).