tert-butyl (2S,4S)-4-fluoro-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate

C17H27FN4O9S — CID 140903976

IUPACtert-butyl (2S,4S)-4-fluoro-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C17H27FN4O9S/c1-17(2,3)30-16(25)20-7-10(18)6-12(20)9-29-19-14(23)13-5-4-11-8-21(13)15(24)22(11)31-32(26,27)28/h10-13H,4-9H2,1-3H3,(H,19,23)(H,26,27,28)/t10-,11+,12-,13-/m0/s1
InChIKeyWLIMBIVJBMDNNY-RNJOBUHISA-N
MW482.49 g/mol
LogP0.38
Rot. Bonds6

About tert-butyl (2S,4S)-4-fluoro-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-fluoro-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 140903976) has the molecular formula C17H27FN4O9S and a molecular weight of 482.49 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-fluoro-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-fluoro-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID140903976
Molecular FormulaC17H27FN4O9S
Molecular Weight482.49 g/mol
Exact Mass482.15
IUPAC Nametert-butyl (2S,4S)-4-fluoro-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C17H27FN4O9S/c1-17(2,3)30-16(25)20-7-10(18)6-12(20)9-29-19-14(23)13-5-4-11-8-21(13)15(24)22(11)31-32(26,27)28/h10-13H,4-9H2,1-3H3,(H,19,23)(H,26,27,28)/t10-,11+,12-,13-/m0/s1
InChIKeyWLIMBIVJBMDNNY-RNJOBUHISA-N
XLogP0.38
TPSA155.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,4S)-4-fluoro-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate 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,5S)-4,4-difluoro-7-oxo-2-(pyrrolidin-2-ylmethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90423240
[4,4-Difluoro-2-[(1-methylpyrrolidin-2-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 123358642
2,2-difluoro-2-[[(2S,5R)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid
CID 129022743
tert-butyl (2S)-2-[[[(2S,5R)-6-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate
CID 129022839
[(2S,5R)-2-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140903968
tert-butyl 4-fluoro-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate
CID 140903971
[(2S,5R)-2-[[(2R,4R)-4-fluoropyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140903972
[(2S,5R)-2-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 140903975
tert-butyl 4-fluoro-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate
CID 140903978
tert-butyl (2S,4S)-4-fluoro-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate
CID 140903979
[(2S,5R)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140903980
[(2S,5R)-2-[(4-fluoropyrrolidin-2-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140903981

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-fluoro-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-fluoro-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate (CID 140903976) is tert-butyl (2S,4S)-4-fluoro-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-fluoro-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-fluoro-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of tert-butyl (2S,4S)-4-fluoro-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is WLIMBIVJBMDNNY-RNJOBUHISA-N. The full InChI is InChI=1S/C17H27FN4O9S/c1-17(2,3)30-16(25)20-7-10(18)6-12(20)9-29-19-14(23)13-5-4-11-8-21(13)15(24)22(11)31-32(26,27)28/h10-13H,4-9H2,1-3H3,(H,19,23)(H,26,27,28)/t10-,11+,12-,13-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-fluoro-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-fluoro-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 482.49 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-fluoro-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 140903976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).