acetyloxymethyl 4-[[(2S,5R)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate;(4-nitrophenoxy)carbonyloxymethyl acetate

C52H77N9O27S2 — CID 163586368

IUPACacetyloxymethyl 4-[[(2S,5R)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate;(4-nitrophenoxy)carbonyloxymethyl acetate
SMILESCC(=O)OCOC(=O)Oc1ccc([N+](=O)[O-])cc1.CCOC(=O)C(C)(C)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(=O)NC1CCN(C(=O)OCOC(C)=O)CC1.CCOC(=O)C(C)(C)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(=O)NC1CCNCC1
InChIInChI=1S/C23H36N4O12S.C19H32N4O8S.C10H9NO7/c1-5-35-20(30)23(3,4)13-38-40(33,34)39-27-17-6-7-18(26(12-17)21(27)31)19(29)24-16-8-10-25(11-9-16)22(32)37-14-36-15(2)28;1-4-29-17(25)19(2,3)12-30-32(27,28)31-23-14-5-6-15(22(11-14)18(23)26)16(24)21-13-7-9-20-10-8-13;1-7(12)16-6-17-10(13)18-9-4-2-8(3-5-9)11(14)15/h16-18H,5-14H2,1-4H3,(H,24,29);13-15,20H,4-12H2,1-3H3,(H,21,24);2-5H,6H2,1H3/t17-,18+;14-,15+;/m11./s1
InChIKeyGLUZNYNMXZAITD-DWYNSCMHSA-N
MW1324.36 g/mol
LogP1.81
Rot. Bonds24

About acetyloxymethyl 4-[[(2S,5R)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate;(4-nitrophenoxy)carbonyloxymethyl acetate

acetyloxymethyl 4-[[(2S,5R)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate;(4-nitrophenoxy)carbonyloxymethyl acetate (PubChem CID 163586368) has the molecular formula C52H77N9O27S2 and a molecular weight of 1324.36 g/mol. Its IUPAC name is acetyloxymethyl 4-[[(2S,5R)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate;(4-nitrophenoxy)carbonyloxymethyl acetate.

Molecular Properties

Compound Nameacetyloxymethyl 4-[[(2S,5R)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate;(4-nitrophenoxy)carbonyloxymethyl acetate
PubChem CID163586368
Molecular FormulaC52H77N9O27S2
Molecular Weight1324.36 g/mol
Exact Mass1323.44
IUPAC Nameacetyloxymethyl 4-[[(2S,5R)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate;(4-nitrophenoxy)carbonyloxymethyl acetate
SMILESCC(=O)OCOC(=O)Oc1ccc([N+](=O)[O-])cc1.CCOC(=O)C(C)(C)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(=O)NC1CCN(C(=O)OCOC(C)=O)CC1.CCOC(=O)C(C)(C)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(=O)NC1CCNCC1
InChIInChI=1S/C23H36N4O12S.C19H32N4O8S.C10H9NO7/c1-5-35-20(30)23(3,4)13-38-40(33,34)39-27-17-6-7-18(26(12-17)21(27)31)19(29)24-16-8-10-25(11-9-16)22(32)37-14-36-15(2)28;1-4-29-17(25)19(2,3)12-30-32(27,28)31-23-14-5-6-15(22(11-14)18(23)26)16(24)21-13-7-9-20-10-8-13;1-7(12)16-6-17-10(13)18-9-4-2-8(3-5-9)11(14)15/h16-18H,5-14H2,1-4H3,(H,24,29);13-15,20H,4-12H2,1-3H3,(H,21,24);2-5H,6H2,1H3/t17-,18+;14-,15+;/m11./s1
InChIKeyGLUZNYNMXZAITD-DWYNSCMHSA-N
XLogP1.81
TPSA435.94 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds24
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001324.36
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze acetyloxymethyl 4-[[(2S,5R)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate;(4-nitrophenoxy)carbonyloxymethyl acetate with MolForge

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Related Compounds

2,2-dimethylpropanoyloxymethyl 4-[[(2S,5R)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate;(4-nitrophenoxy)carbonyloxymethyl 2,2-dimethylpropanoate
CID 162142413
acetyloxymethyl 4-[[(2S,5R)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 146454744
ethyl 4-[[(2S,5S)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 146508252
[(2S)-2-amino-3-methylbutanoyl]oxymethyl 4-[[(2S,5R)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 146454740
ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.2]nonan-6-yl]oxysulfonyloxy]propanoate
CID 146507736
1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethyl 4-[[(2S,5R)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 146454749
[(2S,5R)-2-[(1-acetylpiperidin-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 134260566
tert-butyl 3-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate
CID 137436571
ethyl 4-[[N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111064855
3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoic acid
CID 155102943
ethyl 5-[[(5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentanoate
CID 170205803
benzyl 4-[[(5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 145446552

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 4-[[(2S,5R)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate;(4-nitrophenoxy)carbonyloxymethyl acetate?
The IUPAC name of acetyloxymethyl 4-[[(2S,5R)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate;(4-nitrophenoxy)carbonyloxymethyl acetate (CID 163586368) is acetyloxymethyl 4-[[(2S,5R)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate;(4-nitrophenoxy)carbonyloxymethyl acetate.
What is the SMILES notation for acetyloxymethyl 4-[[(2S,5R)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate;(4-nitrophenoxy)carbonyloxymethyl acetate?
The canonical SMILES for acetyloxymethyl 4-[[(2S,5R)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate;(4-nitrophenoxy)carbonyloxymethyl acetate is CC(=O)OCOC(=O)Oc1ccc([N+](=O)[O-])cc1.CCOC(=O)C(C)(C)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(=O)NC1CCN(C(=O)OCOC(C)=O)CC1.CCOC(=O)C(C)(C)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(=O)NC1CCNCC1.
What is the InChIKey of acetyloxymethyl 4-[[(2S,5R)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate;(4-nitrophenoxy)carbonyloxymethyl acetate?
The InChIKey is GLUZNYNMXZAITD-DWYNSCMHSA-N. The full InChI is InChI=1S/C23H36N4O12S.C19H32N4O8S.C10H9NO7/c1-5-35-20(30)23(3,4)13-38-40(33,34)39-27-17-6-7-18(26(12-17)21(27)31)19(29)24-16-8-10-25(11-9-16)22(32)37-14-36-15(2)28;1-4-29-17(25)19(2,3)12-30-32(27,28)31-23-14-5-6-15(22(11-14)18(23)26)16(24)21-13-7-9-20-10-8-13;1-7(12)16-6-17-10(13)18-9-4-2-8(3-5-9)11(14)15/h16-18H,5-14H2,1-4H3,(H,24,29);13-15,20H,4-12H2,1-3H3,(H,21,24);2-5H,6H2,1H3/t17-,18+;14-,15+;/m11./s1.
What are the key properties of acetyloxymethyl 4-[[(2S,5R)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate;(4-nitrophenoxy)carbonyloxymethyl acetate?
acetyloxymethyl 4-[[(2S,5R)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate;(4-nitrophenoxy)carbonyloxymethyl acetate has a molecular weight of 1324.36 g/mol, XLogP of 1.81, 24 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 4-[[(2S,5R)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate;(4-nitrophenoxy)carbonyloxymethyl acetate is sourced from PubChem (CID 163586368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).