2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[2-(5-oxopyrrolidin-2-yl)ethylcarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid

C16H21FN4O6 — CID 134348008

IUPAC2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[2-(5-oxopyrrolidin-2-yl)ethylcarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
SMILESCC1=C[C@@H]2CN(C(=O)N2OC(F)C(=O)O)[C@@H]1C(=O)NCCC1CCC(=O)N1
InChIInChI=1S/C16H21FN4O6/c1-8-6-10-7-20(16(26)21(10)27-13(17)15(24)25)12(8)14(23)18-5-4-9-2-3-11(22)19-9/h6,9-10,12-13H,2-5,7H2,1H3,(H,18,23)(H,19,22)(H,24,25)/t9?,10-,12+,13?/m1/s1
InChIKeyXSJFKEVFSPGNJZ-FYLGKEKYSA-N
MW384.36 g/mol
LogP-0.48
Rot. Bonds7

About 2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[2-(5-oxopyrrolidin-2-yl)ethylcarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid

2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[2-(5-oxopyrrolidin-2-yl)ethylcarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid (PubChem CID 134348008) has the molecular formula C16H21FN4O6 and a molecular weight of 384.36 g/mol. Its IUPAC name is 2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[2-(5-oxopyrrolidin-2-yl)ethylcarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[2-(5-oxopyrrolidin-2-yl)ethylcarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
PubChem CID134348008
Molecular FormulaC16H21FN4O6
Molecular Weight384.36 g/mol
Exact Mass384.14
IUPAC Name2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[2-(5-oxopyrrolidin-2-yl)ethylcarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
SMILESCC1=C[C@@H]2CN(C(=O)N2OC(F)C(=O)O)[C@@H]1C(=O)NCCC1CCC(=O)N1
InChIInChI=1S/C16H21FN4O6/c1-8-6-10-7-20(16(26)21(10)27-13(17)15(24)25)12(8)14(23)18-5-4-9-2-3-11(22)19-9/h6,9-10,12-13H,2-5,7H2,1H3,(H,18,23)(H,19,22)(H,24,25)/t9?,10-,12+,13?/m1/s1
InChIKeyXSJFKEVFSPGNJZ-FYLGKEKYSA-N
XLogP-0.48
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[2-(5-oxopyrrolidin-2-yl)ethylcarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[2-(5-oxopyrrolidin-2-yl)ethylcarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid?
The IUPAC name of 2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[2-(5-oxopyrrolidin-2-yl)ethylcarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid (CID 134348008) is 2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[2-(5-oxopyrrolidin-2-yl)ethylcarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid.
What is the SMILES notation for 2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[2-(5-oxopyrrolidin-2-yl)ethylcarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid?
The canonical SMILES for 2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[2-(5-oxopyrrolidin-2-yl)ethylcarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid is CC1=C[C@@H]2CN(C(=O)N2OC(F)C(=O)O)[C@@H]1C(=O)NCCC1CCC(=O)N1.
What is the InChIKey of 2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[2-(5-oxopyrrolidin-2-yl)ethylcarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid?
The InChIKey is XSJFKEVFSPGNJZ-FYLGKEKYSA-N. The full InChI is InChI=1S/C16H21FN4O6/c1-8-6-10-7-20(16(26)21(10)27-13(17)15(24)25)12(8)14(23)18-5-4-9-2-3-11(22)19-9/h6,9-10,12-13H,2-5,7H2,1H3,(H,18,23)(H,19,22)(H,24,25)/t9?,10-,12+,13?/m1/s1.
What are the key properties of 2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[2-(5-oxopyrrolidin-2-yl)ethylcarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid?
2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[2-(5-oxopyrrolidin-2-yl)ethylcarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid has a molecular weight of 384.36 g/mol, XLogP of -0.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[2-(5-oxopyrrolidin-2-yl)ethylcarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid is sourced from PubChem (CID 134348008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).