2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-(2-bromophenyl)acetic acid

C13H13BrN4O3 — CID 168655650

IUPAC2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-(2-bromophenyl)acetic acid
SMILES[N-]=[N+]=NCC1CC(=O)N(C(C(=O)O)c2ccccc2Br)C1
InChIInChI=1S/C13H13BrN4O3/c14-10-4-2-1-3-9(10)12(13(20)21)18-7-8(5-11(18)19)6-16-17-15/h1-4,8,12H,5-7H2,(H,20,21)
InChIKeyBFSQBJCZXTZYPW-UHFFFAOYSA-N
MW353.18 g/mol
LogP2.73
Rot. Bonds5

About 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-(2-bromophenyl)acetic acid

2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-(2-bromophenyl)acetic acid (PubChem CID 168655650) has the molecular formula C13H13BrN4O3 and a molecular weight of 353.18 g/mol. Its IUPAC name is 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-(2-bromophenyl)acetic acid.

Molecular Properties

Compound Name2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-(2-bromophenyl)acetic acid
PubChem CID168655650
Molecular FormulaC13H13BrN4O3
Molecular Weight353.18 g/mol
Exact Mass352.02
IUPAC Name2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-(2-bromophenyl)acetic acid
SMILES[N-]=[N+]=NCC1CC(=O)N(C(C(=O)O)c2ccccc2Br)C1
InChIInChI=1S/C13H13BrN4O3/c14-10-4-2-1-3-9(10)12(13(20)21)18-7-8(5-11(18)19)6-16-17-15/h1-4,8,12H,5-7H2,(H,20,21)
InChIKeyBFSQBJCZXTZYPW-UHFFFAOYSA-N
XLogP2.73
TPSA106.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 52.73
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-(2-bromophenyl)acetic acid?
The IUPAC name of 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-(2-bromophenyl)acetic acid (CID 168655650) is 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-(2-bromophenyl)acetic acid.
What is the SMILES notation for 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-(2-bromophenyl)acetic acid?
The canonical SMILES for 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-(2-bromophenyl)acetic acid is [N-]=[N+]=NCC1CC(=O)N(C(C(=O)O)c2ccccc2Br)C1.
What is the InChIKey of 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-(2-bromophenyl)acetic acid?
The InChIKey is BFSQBJCZXTZYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O3/c14-10-4-2-1-3-9(10)12(13(20)21)18-7-8(5-11(18)19)6-16-17-15/h1-4,8,12H,5-7H2,(H,20,21).
What are the key properties of 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-(2-bromophenyl)acetic acid?
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-(2-bromophenyl)acetic acid has a molecular weight of 353.18 g/mol, XLogP of 2.73, 5 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]-2-(2-bromophenyl)acetic acid is sourced from PubChem (CID 168655650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).