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

C15H19FN4O7 — CID 134348021

IUPAC(2S)-2-fluoro-2-[[(2S,5R)-2-[methoxy-(5-oxopyrrolidin-2-yl)carbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
SMILESCON(C(=O)[C@@H]1C(C)=C[C@@H]2CN1C(=O)N2O[C@@H](F)C(=O)O)C1CCC(=O)N1
InChIInChI=1S/C15H19FN4O7/c1-7-5-8-6-18(15(25)19(8)27-12(16)14(23)24)11(7)13(22)20(26-2)9-3-4-10(21)17-9/h5,8-9,11-12H,3-4,6H2,1-2H3,(H,17,21)(H,23,24)/t8-,9?,11+,12-/m1/s1
InChIKeyIARISSMCWUTKCC-OOPKJQPBSA-N
MW386.34 g/mol
LogP-0.64
Rot. Bonds6

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

(2S)-2-fluoro-2-[[(2S,5R)-2-[methoxy-(5-oxopyrrolidin-2-yl)carbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid (PubChem CID 134348021) has the molecular formula C15H19FN4O7 and a molecular weight of 386.34 g/mol. Its IUPAC name is (2S)-2-fluoro-2-[[(2S,5R)-2-[methoxy-(5-oxopyrrolidin-2-yl)carbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-fluoro-2-[[(2S,5R)-2-[methoxy-(5-oxopyrrolidin-2-yl)carbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
PubChem CID134348021
Molecular FormulaC15H19FN4O7
Molecular Weight386.34 g/mol
Exact Mass386.12
IUPAC Name(2S)-2-fluoro-2-[[(2S,5R)-2-[methoxy-(5-oxopyrrolidin-2-yl)carbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
SMILESCON(C(=O)[C@@H]1C(C)=C[C@@H]2CN1C(=O)N2O[C@@H](F)C(=O)O)C1CCC(=O)N1
InChIInChI=1S/C15H19FN4O7/c1-7-5-8-6-18(15(25)19(8)27-12(16)14(23)24)11(7)13(22)20(26-2)9-3-4-10(21)17-9/h5,8-9,11-12H,3-4,6H2,1-2H3,(H,17,21)(H,23,24)/t8-,9?,11+,12-/m1/s1
InChIKeyIARISSMCWUTKCC-OOPKJQPBSA-N
XLogP-0.64
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-fluoro-2-[[(2S,5R)-2-[methoxy-(5-oxopyrrolidin-2-yl)carbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid?
The IUPAC name of (2S)-2-fluoro-2-[[(2S,5R)-2-[methoxy-(5-oxopyrrolidin-2-yl)carbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid (CID 134348021) is (2S)-2-fluoro-2-[[(2S,5R)-2-[methoxy-(5-oxopyrrolidin-2-yl)carbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid.
What is the SMILES notation for (2S)-2-fluoro-2-[[(2S,5R)-2-[methoxy-(5-oxopyrrolidin-2-yl)carbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid?
The canonical SMILES for (2S)-2-fluoro-2-[[(2S,5R)-2-[methoxy-(5-oxopyrrolidin-2-yl)carbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid is CON(C(=O)[C@@H]1C(C)=C[C@@H]2CN1C(=O)N2O[C@@H](F)C(=O)O)C1CCC(=O)N1.
What is the InChIKey of (2S)-2-fluoro-2-[[(2S,5R)-2-[methoxy-(5-oxopyrrolidin-2-yl)carbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid?
The InChIKey is IARISSMCWUTKCC-OOPKJQPBSA-N. The full InChI is InChI=1S/C15H19FN4O7/c1-7-5-8-6-18(15(25)19(8)27-12(16)14(23)24)11(7)13(22)20(26-2)9-3-4-10(21)17-9/h5,8-9,11-12H,3-4,6H2,1-2H3,(H,17,21)(H,23,24)/t8-,9?,11+,12-/m1/s1.
What are the key properties of (2S)-2-fluoro-2-[[(2S,5R)-2-[methoxy-(5-oxopyrrolidin-2-yl)carbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid?
(2S)-2-fluoro-2-[[(2S,5R)-2-[methoxy-(5-oxopyrrolidin-2-yl)carbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid has a molecular weight of 386.34 g/mol, XLogP of -0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-fluoro-2-[[(2S,5R)-2-[methoxy-(5-oxopyrrolidin-2-yl)carbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid is sourced from PubChem (CID 134348021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).