2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-fluorobenzoic acid

C12H11FN4O3 — CID 168658410

IUPAC2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-fluorobenzoic acid
SMILES[N-]=[N+]=NCC1CC(=O)N(c2cccc(F)c2C(=O)O)C1
InChIInChI=1S/C12H11FN4O3/c13-8-2-1-3-9(11(8)12(19)20)17-6-7(4-10(17)18)5-15-16-14/h1-3,7H,4-6H2,(H,19,20)
InChIKeyZWIGVKARLSULQN-UHFFFAOYSA-N
MW278.24 g/mol
LogP2.19
Rot. Bonds4

About 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-fluorobenzoic acid

2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-fluorobenzoic acid (PubChem CID 168658410) has the molecular formula C12H11FN4O3 and a molecular weight of 278.24 g/mol. Its IUPAC name is 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-fluorobenzoic acid
PubChem CID168658410
Molecular FormulaC12H11FN4O3
Molecular Weight278.24 g/mol
Exact Mass278.08
IUPAC Name2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-fluorobenzoic acid
SMILES[N-]=[N+]=NCC1CC(=O)N(c2cccc(F)c2C(=O)O)C1
InChIInChI=1S/C12H11FN4O3/c13-8-2-1-3-9(11(8)12(19)20)17-6-7(4-10(17)18)5-15-16-14/h1-3,7H,4-6H2,(H,19,20)
InChIKeyZWIGVKARLSULQN-UHFFFAOYSA-N
XLogP2.19
TPSA106.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-(azidomethyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168658023
4-(azidomethyl)-1-(2-pyrrolidin-1-ylphenyl)pyrrolidin-2-one
CID 168658001
4-(azidomethyl)-1-(2-fluoro-6-methylphenyl)pyrrolidin-2-one
CID 168656942
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-hydroxybenzoic acid
CID 168657961
4-(azidomethyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 168656777
4-(azidomethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168658142
4-(azidomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168657480
3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-hydroxybenzoic acid
CID 168657662
4-(azidomethyl)-1-[2-(2-hydroxyethyl)phenyl]pyrrolidin-2-one
CID 168658155
4-(azidomethyl)-1-(4-fluoro-2-iodophenyl)pyrrolidin-2-one
CID 168657948
4-(azidomethyl)-1-(2-bromo-3-chlorophenyl)pyrrolidin-2-one
CID 168658393
4-(azidomethyl)-1-(2-cyclopropylphenyl)pyrrolidin-2-one
CID 168658146

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-fluorobenzoic acid?
The IUPAC name of 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-fluorobenzoic acid (CID 168658410) is 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-fluorobenzoic acid?
The canonical SMILES for 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-fluorobenzoic acid is [N-]=[N+]=NCC1CC(=O)N(c2cccc(F)c2C(=O)O)C1.
What is the InChIKey of 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-fluorobenzoic acid?
The InChIKey is ZWIGVKARLSULQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O3/c13-8-2-1-3-9(11(8)12(19)20)17-6-7(4-10(17)18)5-15-16-14/h1-3,7H,4-6H2,(H,19,20).
What are the key properties of 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-fluorobenzoic acid?
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-fluorobenzoic acid has a molecular weight of 278.24 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-fluorobenzoic acid is sourced from PubChem (CID 168658410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).