tert-butyl (2S)-2-[[[(2S,5R)-6-[(1S)-2-ethoxy-1-fluoro-2-oxoethoxy]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate;molecular hydrogen

C22H35FN4O8 — CID 142306546

IUPACtert-butyl (2S)-2-[[[(2S,5R)-6-[(1S)-2-ethoxy-1-fluoro-2-oxoethoxy]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate;molecular hydrogen
SMILESCCOC(=O)[C@H](F)ON1C(=O)N2C[C@H]1C=C(C)[C@H]2C(=O)NOC[C@@H]1CCCN1C(=O)OC(C)(C)C.[H][H]
InChIInChI=1S/C22H33FN4O8.H2/c1-6-32-19(29)17(23)35-27-15-10-13(2)16(26(11-15)20(27)30)18(28)24-33-12-14-8-7-9-25(14)21(31)34-22(3,4)5;/h10,14-17H,6-9,11-12H2,1-5H3,(H,24,28);1H/t14-,15+,16-,17+;/m0./s1
InChIKeyXXHAPKUPOTUFQP-RGWPEEHPSA-N
MW502.54 g/mol
LogP1.90
Rot. Bonds8

About tert-butyl (2S)-2-[[[(2S,5R)-6-[(1S)-2-ethoxy-1-fluoro-2-oxoethoxy]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate;molecular hydrogen

tert-butyl (2S)-2-[[[(2S,5R)-6-[(1S)-2-ethoxy-1-fluoro-2-oxoethoxy]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate;molecular hydrogen (PubChem CID 142306546) has the molecular formula C22H35FN4O8 and a molecular weight of 502.54 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[(2S,5R)-6-[(1S)-2-ethoxy-1-fluoro-2-oxoethoxy]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[[(2S,5R)-6-[(1S)-2-ethoxy-1-fluoro-2-oxoethoxy]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate;molecular hydrogen
PubChem CID142306546
Molecular FormulaC22H35FN4O8
Molecular Weight502.54 g/mol
Exact Mass502.24
IUPAC Nametert-butyl (2S)-2-[[[(2S,5R)-6-[(1S)-2-ethoxy-1-fluoro-2-oxoethoxy]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate;molecular hydrogen
SMILESCCOC(=O)[C@H](F)ON1C(=O)N2C[C@H]1C=C(C)[C@H]2C(=O)NOC[C@@H]1CCCN1C(=O)OC(C)(C)C.[H][H]
InChIInChI=1S/C22H33FN4O8.H2/c1-6-32-19(29)17(23)35-27-15-10-13(2)16(26(11-15)20(27)30)18(28)24-33-12-14-8-7-9-25(14)21(31)34-22(3,4)5;/h10,14-17H,6-9,11-12H2,1-5H3,(H,24,28);1H/t14-,15+,16-,17+;/m0./s1
InChIKeyXXHAPKUPOTUFQP-RGWPEEHPSA-N
XLogP1.90
TPSA126.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[[[(2S,5R)-6-[(1S)-2-ethoxy-1-fluoro-2-oxoethoxy]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate;molecular hydrogen with MolForge

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Related Compounds

(2S)-2-[[(4S)-3-ethyl-5-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-2-oxo-4H-pyrimidin-1-yl]oxy]-2-fluoroacetic acid
CID 138741202
ethyl (2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate
CID 134352547
tert-butyl (2R)-2-[[[(2S)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate
CID 118086747
ethyl (2R)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(3-sulfamoylpropylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
CID 161090030
tert-butyl (2S)-2-[[[(2S)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate
CID 118086804
tert-butyl (2S)-2-[[[(4S)-3-ethyl-1-hydroxy-2-oxo-1,3-diazinane-4-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate
CID 126722836
tert-butyl (2S)-2-(aminooxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 159739735
tert-butyl 2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate;tert-butyl 2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate
CID 161155567
2,4-dimethylpentan-3-yl (2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate
CID 138741250
tert-butyl (2S)-2-(3-ethoxy-3-oxo-2-phenylpropyl)pyrrolidine-1-carboxylate
CID 138971514
tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
CID 142306510
tert-butyl (2S)-2-(difluoromethoxymethyl)piperidine-1-carboxylate
CID 134177579

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[[(2S,5R)-6-[(1S)-2-ethoxy-1-fluoro-2-oxoethoxy]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate;molecular hydrogen?
The IUPAC name of tert-butyl (2S)-2-[[[(2S,5R)-6-[(1S)-2-ethoxy-1-fluoro-2-oxoethoxy]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate;molecular hydrogen (CID 142306546) is tert-butyl (2S)-2-[[[(2S,5R)-6-[(1S)-2-ethoxy-1-fluoro-2-oxoethoxy]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate;molecular hydrogen.
What is the SMILES notation for tert-butyl (2S)-2-[[[(2S,5R)-6-[(1S)-2-ethoxy-1-fluoro-2-oxoethoxy]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate;molecular hydrogen?
The canonical SMILES for tert-butyl (2S)-2-[[[(2S,5R)-6-[(1S)-2-ethoxy-1-fluoro-2-oxoethoxy]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate;molecular hydrogen is CCOC(=O)[C@H](F)ON1C(=O)N2C[C@H]1C=C(C)[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-[(1S)-2-ethoxy-1-fluoro-2-oxoethoxy]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate;molecular hydrogen?
The InChIKey is XXHAPKUPOTUFQP-RGWPEEHPSA-N. The full InChI is InChI=1S/C22H33FN4O8.H2/c1-6-32-19(29)17(23)35-27-15-10-13(2)16(26(11-15)20(27)30)18(28)24-33-12-14-8-7-9-25(14)21(31)34-22(3,4)5;/h10,14-17H,6-9,11-12H2,1-5H3,(H,24,28);1H/t14-,15+,16-,17+;/m0./s1.
What are the key properties of tert-butyl (2S)-2-[[[(2S,5R)-6-[(1S)-2-ethoxy-1-fluoro-2-oxoethoxy]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate;molecular hydrogen?
tert-butyl (2S)-2-[[[(2S,5R)-6-[(1S)-2-ethoxy-1-fluoro-2-oxoethoxy]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate;molecular hydrogen has a molecular weight of 502.54 g/mol, XLogP of 1.90, 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-[(1S)-2-ethoxy-1-fluoro-2-oxoethoxy]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate;molecular hydrogen is sourced from PubChem (CID 142306546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).