2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2-fluoroacetic acid

C9H12FN3O5 — CID 75032236

IUPAC2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2-fluoroacetic acid
SMILESNC(=O)C1CCC2CN1C(=O)N2OC(F)C(=O)O
InChIInChI=1S/C9H12FN3O5/c10-6(8(15)16)18-13-4-1-2-5(7(11)14)12(3-4)9(13)17/h4-6H,1-3H2,(H2,11,14)(H,15,16)
InChIKeyXMFJVBXAWNAOLU-UHFFFAOYSA-N
MW261.21 g/mol
LogP-0.95
Rot. Bonds4

About 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2-fluoroacetic acid

2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2-fluoroacetic acid (PubChem CID 75032236) has the molecular formula C9H12FN3O5 and a molecular weight of 261.21 g/mol. Its IUPAC name is 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2-fluoroacetic acid.

Molecular Properties

Compound Name2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2-fluoroacetic acid
PubChem CID75032236
Molecular FormulaC9H12FN3O5
Molecular Weight261.21 g/mol
Exact Mass261.08
IUPAC Name2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2-fluoroacetic acid
SMILESNC(=O)C1CCC2CN1C(=O)N2OC(F)C(=O)O
InChIInChI=1S/C9H12FN3O5/c10-6(8(15)16)18-13-4-1-2-5(7(11)14)12(3-4)9(13)17/h4-6H,1-3H2,(H2,11,14)(H,15,16)
InChIKeyXMFJVBXAWNAOLU-UHFFFAOYSA-N
XLogP-0.95
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2-fluoroacetic acid with MolForge

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Related Compounds

US10800778, Comparator 98
CID 155922476
US10800778, Comparator 99
CID 155922477
2-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetic acid
CID 66921042
ethyl 2-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetate
CID 66921614
2-[(2-Carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2,2-difluoroacetic acid
CID 74975217
Ethyl 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2,2-difluoroacetate
CID 77217169
2-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetic acid
CID 87205529
ethyl 2-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetate
CID 87205634
2,2-difluoro-2-[[(5R)-2-(iodooxycarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid
CID 129023168
(2R)-2-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetic acid
CID 134352752
2-fluoro-2-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid
CID 134352753
1,3-dimethoxypropan-2-yl 2-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetate
CID 135302950

Frequently Asked Questions

What is the IUPAC name of 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2-fluoroacetic acid?
The IUPAC name of 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2-fluoroacetic acid (CID 75032236) is 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2-fluoroacetic acid.
What is the SMILES notation for 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2-fluoroacetic acid?
The canonical SMILES for 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2-fluoroacetic acid is NC(=O)C1CCC2CN1C(=O)N2OC(F)C(=O)O.
What is the InChIKey of 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2-fluoroacetic acid?
The InChIKey is XMFJVBXAWNAOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O5/c10-6(8(15)16)18-13-4-1-2-5(7(11)14)12(3-4)9(13)17/h4-6H,1-3H2,(H2,11,14)(H,15,16).
What are the key properties of 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2-fluoroacetic acid?
2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2-fluoroacetic acid has a molecular weight of 261.21 g/mol, XLogP of -0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2-fluoroacetic acid is sourced from PubChem (CID 75032236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).