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

C23H40F2N4O8 — CID 145289702

IUPACtert-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
SMILESCC.CCOC(=O)C(F)(F)ON1C(=O)N2C[C@H]1CC[C@H]2C(=O)NOC[C@@H]1CCCN1C(=O)OC(C)(C)C.[H][H]
InChIInChI=1S/C21H32F2N4O8.C2H6.H2/c1-5-32-17(29)21(22,23)35-27-13-8-9-15(26(11-13)18(27)30)16(28)24-33-12-14-7-6-10-25(14)19(31)34-20(2,3)4;1-2;/h13-15H,5-12H2,1-4H3,(H,24,28);1-2H3;1H/t13-,14+,15+;;/m1../s1
InChIKeyMRMVOCKIVPCSHT-YSHMYPCISA-N
MW538.59 g/mol
LogP3.06
Rot. Bonds8

About 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

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 (PubChem CID 145289702) has the molecular formula C23H40F2N4O8 and a molecular weight of 538.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID145289702
Molecular FormulaC23H40F2N4O8
Molecular Weight538.59 g/mol
Exact Mass538.28
IUPAC Nametert-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
SMILESCC.CCOC(=O)C(F)(F)ON1C(=O)N2C[C@H]1CC[C@H]2C(=O)NOC[C@@H]1CCCN1C(=O)OC(C)(C)C.[H][H]
InChIInChI=1S/C21H32F2N4O8.C2H6.H2/c1-5-32-17(29)21(22,23)35-27-13-8-9-15(26(11-13)18(27)30)16(28)24-33-12-14-7-6-10-25(14)19(31)34-20(2,3)4;1-2;/h13-15H,5-12H2,1-4H3,(H,24,28);1-2H3;1H/t13-,14+,15+;;/m1../s1
InChIKeyMRMVOCKIVPCSHT-YSHMYPCISA-N
XLogP3.06
TPSA126.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.59
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
[1-(2-methoxyethoxy)-2-methylpropan-2-yl] 2-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetate
CID 135302707
(1,3-dimethoxy-2-methylpropan-2-yl) 2-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetate
CID 135302708
(5-methoxy-2-methylpentan-2-yl) 2-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetate
CID 135302766
(1-methoxy-2-methylpropan-2-yl) 2-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetate
CID 135302992
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 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
(1,3-dimethoxy-2-methylpropan-2-yl) 2-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]-2,2-difluoroacetate
CID 142408875

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CCOC(=O)C(F)(F)ON1C(=O)N2C[C@H]1CC[C@H]2C(=O)NOC[C@@H]1CCCN1C(=O)OC(C)(C)C.[H][H].
What is the InChIKey of 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?
The InChIKey is MRMVOCKIVPCSHT-YSHMYPCISA-N. The full InChI is InChI=1S/C21H32F2N4O8.C2H6.H2/c1-5-32-17(29)21(22,23)35-27-13-8-9-15(26(11-13)18(27)30)16(28)24-33-12-14-7-6-10-25(14)19(31)34-20(2,3)4;1-2;/h13-15H,5-12H2,1-4H3,(H,24,28);1-2H3;1H/t13-,14+,15+;;/m1../s1.
What are the key properties of 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?
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 has a molecular weight of 538.59 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145289702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).