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

C17H27FN4O6 — CID 140903978

IUPACtert-butyl 4-fluoro-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)CC1CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C17H27FN4O6/c1-17(2,3)28-16(25)20-7-10(18)6-12(20)9-27-19-14(23)13-5-4-11-8-21(13)15(24)22(11)26/h10-13,26H,4-9H2,1-3H3,(H,19,23)/t10?,11-,12?,13+/m1/s1
InChIKeyCBUFEQWXEVOSBF-KPFVRQRISA-N
MW402.42 g/mol
LogP1.04
Rot. Bonds4

About 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

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 (PubChem CID 140903978) has the molecular formula C17H27FN4O6 and a molecular weight of 402.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 4-fluoro-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID140903978
Molecular FormulaC17H27FN4O6
Molecular Weight402.42 g/mol
Exact Mass402.19
IUPAC Nametert-butyl 4-fluoro-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)CC1CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C17H27FN4O6/c1-17(2,3)28-16(25)20-7-10(18)6-12(20)9-27-19-14(23)13-5-4-11-8-21(13)15(24)22(11)26/h10-13,26H,4-9H2,1-3H3,(H,19,23)/t10?,11-,12?,13+/m1/s1
InChIKeyCBUFEQWXEVOSBF-KPFVRQRISA-N
XLogP1.04
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[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
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-[[(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 (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
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
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;ethane;molecular hydrogen
CID 145289702
(2S,5R)-N-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methoxy]-6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 149563016
(2S,5R)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 162209149
(2S,5R)-N-[(4-fluoropyrrolidin-2-yl)methoxy]-6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 164167737
[(2S)-4,4-difluoro-2-[(1-methylpyrrolidin-2-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 173551789

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC(F)CC1CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O.
What is the InChIKey of 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?
The InChIKey is CBUFEQWXEVOSBF-KPFVRQRISA-N. The full InChI is InChI=1S/C17H27FN4O6/c1-17(2,3)28-16(25)20-7-10(18)6-12(20)9-27-19-14(23)13-5-4-11-8-21(13)15(24)22(11)26/h10-13,26H,4-9H2,1-3H3,(H,19,23)/t10?,11-,12?,13+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 402.42 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140903978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).