(2R)-2-fluoro-4-[(5S)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]butanoic acid

C11H15FN2O3 — CID 174020090

IUPAC(2R)-2-fluoro-4-[(5S)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]butanoic acid
SMILESCC1=C[C@H]2CN(C1)C(=O)N2CC[C@@H](F)C(=O)O
InChIInChI=1S/C11H15FN2O3/c1-7-4-8-6-13(5-7)11(17)14(8)3-2-9(12)10(15)16/h4,8-9H,2-3,5-6H2,1H3,(H,15,16)/t8-,9+/m0/s1
InChIKeyHVQCLYAEBMCTHJ-DTWKUNHWSA-N
MW242.25 g/mol
LogP0.87
Rot. Bonds4

About (2R)-2-fluoro-4-[(5S)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]butanoic acid

(2R)-2-fluoro-4-[(5S)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]butanoic acid (PubChem CID 174020090) has the molecular formula C11H15FN2O3 and a molecular weight of 242.25 g/mol. Its IUPAC name is (2R)-2-fluoro-4-[(5S)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-fluoro-4-[(5S)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]butanoic acid
PubChem CID174020090
Molecular FormulaC11H15FN2O3
Molecular Weight242.25 g/mol
Exact Mass242.11
IUPAC Name(2R)-2-fluoro-4-[(5S)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]butanoic acid
SMILESCC1=C[C@H]2CN(C1)C(=O)N2CC[C@@H](F)C(=O)O
InChIInChI=1S/C11H15FN2O3/c1-7-4-8-6-13(5-7)11(17)14(8)3-2-9(12)10(15)16/h4,8-9H,2-3,5-6H2,1H3,(H,15,16)/t8-,9+/m0/s1
InChIKeyHVQCLYAEBMCTHJ-DTWKUNHWSA-N
XLogP0.87
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-fluoro-4-[(5S)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]butanoic acid?
The IUPAC name of (2R)-2-fluoro-4-[(5S)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]butanoic acid (CID 174020090) is (2R)-2-fluoro-4-[(5S)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]butanoic acid.
What is the SMILES notation for (2R)-2-fluoro-4-[(5S)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]butanoic acid?
The canonical SMILES for (2R)-2-fluoro-4-[(5S)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]butanoic acid is CC1=C[C@H]2CN(C1)C(=O)N2CC[C@@H](F)C(=O)O.
What is the InChIKey of (2R)-2-fluoro-4-[(5S)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]butanoic acid?
The InChIKey is HVQCLYAEBMCTHJ-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H15FN2O3/c1-7-4-8-6-13(5-7)11(17)14(8)3-2-9(12)10(15)16/h4,8-9H,2-3,5-6H2,1H3,(H,15,16)/t8-,9+/m0/s1.
What are the key properties of (2R)-2-fluoro-4-[(5S)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]butanoic acid?
(2R)-2-fluoro-4-[(5S)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]butanoic acid has a molecular weight of 242.25 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-fluoro-4-[(5S)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]butanoic acid is sourced from PubChem (CID 174020090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).