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

C14H17FN4O5 — CID 174020092

IUPAC(2S)-2-fluoro-2-[[(5S)-3-methyl-2-[(1,3-oxazol-2-ylmethylamino)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
SMILESCC1=C[C@H]2CN(C(=O)N2O[C@@H](F)C(=O)O)C1CNCc1ncco1
InChIInChI=1S/C14H17FN4O5/c1-8-4-9-7-18(14(22)19(9)24-12(15)13(20)21)10(8)5-16-6-11-17-2-3-23-11/h2-4,9-10,12,16H,5-7H2,1H3,(H,20,21)/t9-,10?,12+/m0/s1
InChIKeyQGWFRVROCBXICE-VXFCFVAISA-N
MW340.31 g/mol
LogP0.51
Rot. Bonds7

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

(2S)-2-fluoro-2-[[(5S)-3-methyl-2-[(1,3-oxazol-2-ylmethylamino)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid (PubChem CID 174020092) has the molecular formula C14H17FN4O5 and a molecular weight of 340.31 g/mol. Its IUPAC name is (2S)-2-fluoro-2-[[(5S)-3-methyl-2-[(1,3-oxazol-2-ylmethylamino)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-[[(5S)-3-methyl-2-[(1,3-oxazol-2-ylmethylamino)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
PubChem CID174020092
Molecular FormulaC14H17FN4O5
Molecular Weight340.31 g/mol
Exact Mass340.12
IUPAC Name(2S)-2-fluoro-2-[[(5S)-3-methyl-2-[(1,3-oxazol-2-ylmethylamino)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
SMILESCC1=C[C@H]2CN(C(=O)N2O[C@@H](F)C(=O)O)C1CNCc1ncco1
InChIInChI=1S/C14H17FN4O5/c1-8-4-9-7-18(14(22)19(9)24-12(15)13(20)21)10(8)5-16-6-11-17-2-3-23-11/h2-4,9-10,12,16H,5-7H2,1H3,(H,20,21)/t9-,10?,12+/m0/s1
InChIKeyQGWFRVROCBXICE-VXFCFVAISA-N
XLogP0.51
TPSA108.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-fluoro-2-[[(5S)-3-methyl-2-[(1,3-oxazol-2-ylmethylamino)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-[[(5S)-3-methyl-2-[(1,3-oxazol-2-ylmethylamino)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid (CID 174020092) is (2S)-2-fluoro-2-[[(5S)-3-methyl-2-[(1,3-oxazol-2-ylmethylamino)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-[[(5S)-3-methyl-2-[(1,3-oxazol-2-ylmethylamino)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-[[(5S)-3-methyl-2-[(1,3-oxazol-2-ylmethylamino)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid is CC1=C[C@H]2CN(C(=O)N2O[C@@H](F)C(=O)O)C1CNCc1ncco1.
What is the InChIKey of (2S)-2-fluoro-2-[[(5S)-3-methyl-2-[(1,3-oxazol-2-ylmethylamino)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid?
The InChIKey is QGWFRVROCBXICE-VXFCFVAISA-N. The full InChI is InChI=1S/C14H17FN4O5/c1-8-4-9-7-18(14(22)19(9)24-12(15)13(20)21)10(8)5-16-6-11-17-2-3-23-11/h2-4,9-10,12,16H,5-7H2,1H3,(H,20,21)/t9-,10?,12+/m0/s1.
What are the key properties of (2S)-2-fluoro-2-[[(5S)-3-methyl-2-[(1,3-oxazol-2-ylmethylamino)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid?
(2S)-2-fluoro-2-[[(5S)-3-methyl-2-[(1,3-oxazol-2-ylmethylamino)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid has a molecular weight of 340.31 g/mol, XLogP of 0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-fluoro-2-[[(5S)-3-methyl-2-[(1,3-oxazol-2-ylmethylamino)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid is sourced from PubChem (CID 174020092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).