2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3,5-dimethylbenzoic acid

C14H16N4O3 — CID 168656725

IUPAC2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3,5-dimethylbenzoic acid
SMILESCc1cc(C)c(N2CC(CN=[N+]=[N-])CC2=O)c(C(=O)O)c1
InChIInChI=1S/C14H16N4O3/c1-8-3-9(2)13(11(4-8)14(20)21)18-7-10(5-12(18)19)6-16-17-15/h3-4,10H,5-7H2,1-2H3,(H,20,21)
InChIKeyQMGYYUPHOSMVLY-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.66
Rot. Bonds4

About 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3,5-dimethylbenzoic acid

2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3,5-dimethylbenzoic acid (PubChem CID 168656725) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3,5-dimethylbenzoic acid
PubChem CID168656725
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3,5-dimethylbenzoic acid
SMILESCc1cc(C)c(N2CC(CN=[N+]=[N-])CC2=O)c(C(=O)O)c1
InChIInChI=1S/C14H16N4O3/c1-8-3-9(2)13(11(4-8)14(20)21)18-7-10(5-12(18)19)6-16-17-15/h3-4,10H,5-7H2,1-2H3,(H,20,21)
InChIKeyQMGYYUPHOSMVLY-UHFFFAOYSA-N
XLogP2.66
TPSA106.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.66
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

2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3,5-dimethylbenzoic acid
CID 168507786
4-(azidomethyl)-1-(2-hydroxy-3,5-dimethylphenyl)pyrrolidin-2-one
CID 168656730
1-(2-carboxy-4,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691050
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-hydroxybenzoic acid
CID 168657961
4-(azidomethyl)-1-(4-methylphenyl)pyrrolidin-2-one
CID 168656715
2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoic acid
CID 168714376
4-(azidomethyl)-1-(4-hydroxy-2,5-dimethylphenyl)pyrrolidin-2-one
CID 168656904
4-(azidomethyl)-1-(2-fluoro-6-methylphenyl)pyrrolidin-2-one
CID 168656942
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 168658114
4-(azidomethyl)-1-(2,6-dimethyl-4-pyridinyl)pyrrolidin-2-one
CID 168656894
4-(azidomethyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 168656777
3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-hydroxybenzoic acid
CID 168657662

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3,5-dimethylbenzoic acid?
The IUPAC name of 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3,5-dimethylbenzoic acid (CID 168656725) is 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3,5-dimethylbenzoic acid?
The canonical SMILES for 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3,5-dimethylbenzoic acid is Cc1cc(C)c(N2CC(CN=[N+]=[N-])CC2=O)c(C(=O)O)c1.
What is the InChIKey of 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3,5-dimethylbenzoic acid?
The InChIKey is QMGYYUPHOSMVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-8-3-9(2)13(11(4-8)14(20)21)18-7-10(5-12(18)19)6-16-17-15/h3-4,10H,5-7H2,1-2H3,(H,20,21).
What are the key properties of 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3,5-dimethylbenzoic acid?
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3,5-dimethylbenzoic acid has a molecular weight of 288.31 g/mol, XLogP of 2.66, 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]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 168656725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).