2-fluoro-2-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid

C14H21FN4O5 — CID 134352753

IUPAC2-fluoro-2-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid
SMILESO=C(O)C(F)ON1C(=O)N2C[C@H]1CC[C@H]2C(=O)NC1CCNCC1
InChIInChI=1S/C14H21FN4O5/c15-11(13(21)22)24-19-9-1-2-10(18(7-9)14(19)23)12(20)17-8-3-5-16-6-4-8/h8-11,16H,1-7H2,(H,17,20)(H,21,22)/t9-,10+,11?/m1/s1
InChIKeyRMNUWMLNSDZJHP-JKIOLJMWSA-N
MW344.34 g/mol
LogP-0.56
Rot. Bonds5

About 2-fluoro-2-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid

2-fluoro-2-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid (PubChem CID 134352753) has the molecular formula C14H21FN4O5 and a molecular weight of 344.34 g/mol. Its IUPAC name is 2-fluoro-2-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-fluoro-2-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid
PubChem CID134352753
Molecular FormulaC14H21FN4O5
Molecular Weight344.34 g/mol
Exact Mass344.15
IUPAC Name2-fluoro-2-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid
SMILESO=C(O)C(F)ON1C(=O)N2C[C@H]1CC[C@H]2C(=O)NC1CCNCC1
InChIInChI=1S/C14H21FN4O5/c15-11(13(21)22)24-19-9-1-2-10(18(7-9)14(19)23)12(20)17-8-3-5-16-6-4-8/h8-11,16H,1-7H2,(H,17,20)(H,21,22)/t9-,10+,11?/m1/s1
InChIKeyRMNUWMLNSDZJHP-JKIOLJMWSA-N
XLogP-0.56
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-fluoro-2-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid with MolForge

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Related Compounds

(2R)-2-fluoro-2-[[(2R,5R)-2-[(S)-methylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid
CID 171346395
2-methoxyethyl 2,2-dimethyl-3-[[7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate
CID 154606576
[2-[(1-methylpiperidin-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 74943588
[(2S,5R)-2-[(1-acetylpiperidin-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 134260566
(2R)-2-[[(2R,5R)-2-[(R)-2-aminoethylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetic acid
CID 171347293
[(2S,5R)-2-[[1-(cyclopropylmethyl)piperidin-4-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 126709961
(2S,5R)-N-(2-cyclopropyl-2-azaspiro[3.3]heptan-6-yl)-6-methoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 131981754
CID 58529987
CID 58529987
[(5R)-7-oxo-2-[(pyrrolidine-3-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 123783512
N-(4-methylcycloheptyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 123972828
(2R)-2-[[(2R,5R)-2-[(R)-2-aminoethylsulfinyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2-fluoroacetic acid;2,2,2-trifluoroacetic acid
CID 171347654
benzyl 4-[[(5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 145446552

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid?
The IUPAC name of 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) is 2-fluoro-2-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid.
What is the SMILES notation for 2-fluoro-2-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid?
The canonical SMILES for 2-fluoro-2-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid is O=C(O)C(F)ON1C(=O)N2C[C@H]1CC[C@H]2C(=O)NC1CCNCC1.
What is the InChIKey of 2-fluoro-2-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid?
The InChIKey is RMNUWMLNSDZJHP-JKIOLJMWSA-N. The full InChI is InChI=1S/C14H21FN4O5/c15-11(13(21)22)24-19-9-1-2-10(18(7-9)14(19)23)12(20)17-8-3-5-16-6-4-8/h8-11,16H,1-7H2,(H,17,20)(H,21,22)/t9-,10+,11?/m1/s1.
What are the key properties of 2-fluoro-2-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid?
2-fluoro-2-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid has a molecular weight of 344.34 g/mol, XLogP of -0.56, 5 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)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid is sourced from PubChem (CID 134352753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).