(2S,5R)-2-(3-fluoropiperidin-4-yl)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid

C12H18FN3O7S — CID 68764851

IUPAC(2S,5R)-2-(3-fluoropiperidin-4-yl)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESO=C1N(OS(=O)(=O)O)[C@@H]2CC[C@@](C(=O)O)(C3CCNCC3F)N1C2
InChIInChI=1S/C12H18FN3O7S/c13-9-5-14-4-2-8(9)12(10(17)18)3-1-7-6-15(12)11(19)16(7)23-24(20,21)22/h7-9,14H,1-6H2,(H,17,18)(H,20,21,22)/t7-,8?,9?,12+/m1/s1
InChIKeyUWHBWNHGIVNDFI-RQUNNUTMSA-N
MW367.36 g/mol
LogP-0.61
Rot. Bonds4

About (2S,5R)-2-(3-fluoropiperidin-4-yl)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid

(2S,5R)-2-(3-fluoropiperidin-4-yl)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 68764851) has the molecular formula C12H18FN3O7S and a molecular weight of 367.36 g/mol. Its IUPAC name is (2S,5R)-2-(3-fluoropiperidin-4-yl)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-2-(3-fluoropiperidin-4-yl)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID68764851
Molecular FormulaC12H18FN3O7S
Molecular Weight367.36 g/mol
Exact Mass367.08
IUPAC Name(2S,5R)-2-(3-fluoropiperidin-4-yl)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESO=C1N(OS(=O)(=O)O)[C@@H]2CC[C@@](C(=O)O)(C3CCNCC3F)N1C2
InChIInChI=1S/C12H18FN3O7S/c13-9-5-14-4-2-8(9)12(10(17)18)3-1-7-6-15(12)11(19)16(7)23-24(20,21)22/h7-9,14H,1-6H2,(H,17,18)(H,20,21,22)/t7-,8?,9?,12+/m1/s1
InChIKeyUWHBWNHGIVNDFI-RQUNNUTMSA-N
XLogP-0.61
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2S,5R)-2-(3-fluoropiperidin-4-yl)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,5R)-2-[(3R,4S)-3-fluoropiperidin-4-yl]-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 68764852
[(3R,4R)-3-fluoropiperidin-4-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 58530046
[(2S,5R)-2-carbamoyl-7-oxo-2-(piperidin-4-ylmethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90220302
[(2S,5R)-2-carbamoyl-7-oxo-2-(piperazin-2-ylmethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90220030
[(2S,5R)-2-carbamoyl-7-oxo-2-(2-piperazin-1-ylethoxy)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90220226
[(3S,4S)-4-fluoropyrrolidin-3-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 58530010
[(5R)-7-oxo-2-[(pyrrolidine-3-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 123783512
[(2S,5R)-2-carbamoyl-7-oxo-2-(3-oxomorpholin-4-yl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90220094
[(2S,5R)-7-oxo-2-[N-(pyrrolidine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170519371
[(2S,5R)-7-oxo-2-[N'-(pyrrolidine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170519370
[2-carbamoyl-2-[[(2R,4S)-4-(chloromethyl)pyrrolidin-2-yl]methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175867434
[(2S,5R)-7-oxo-2-[(2-oxo-2-pyrrolidin-3-ylethyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 158463172

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(3-fluoropiperidin-4-yl)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (2S,5R)-2-(3-fluoropiperidin-4-yl)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid (CID 68764851) is (2S,5R)-2-(3-fluoropiperidin-4-yl)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-2-(3-fluoropiperidin-4-yl)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-2-(3-fluoropiperidin-4-yl)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid is O=C1N(OS(=O)(=O)O)[C@@H]2CC[C@@](C(=O)O)(C3CCNCC3F)N1C2.
What is the InChIKey of (2S,5R)-2-(3-fluoropiperidin-4-yl)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is UWHBWNHGIVNDFI-RQUNNUTMSA-N. The full InChI is InChI=1S/C12H18FN3O7S/c13-9-5-14-4-2-8(9)12(10(17)18)3-1-7-6-15(12)11(19)16(7)23-24(20,21)22/h7-9,14H,1-6H2,(H,17,18)(H,20,21,22)/t7-,8?,9?,12+/m1/s1.
What are the key properties of (2S,5R)-2-(3-fluoropiperidin-4-yl)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid?
(2S,5R)-2-(3-fluoropiperidin-4-yl)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 367.36 g/mol, XLogP of -0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(3-fluoropiperidin-4-yl)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 68764851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).