ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.2]nonan-6-yl]oxysulfonyloxy]propanoate

C20H34N4O8S — CID 146507736

IUPACethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.2]nonan-6-yl]oxysulfonyloxy]propanoate
SMILESCCOC(=O)C(C)(C)COS(=O)(=O)ON1C(=O)N2CC[C@H]1CC[C@H]2C(=O)NC1CCNCC1
InChIInChI=1S/C20H34N4O8S/c1-4-30-18(26)20(2,3)13-31-33(28,29)32-24-15-5-6-16(23(12-9-15)19(24)27)17(25)22-14-7-10-21-11-8-14/h14-16,21H,4-13H2,1-3H3,(H,22,25)/t15-,16+/m1/s1
InChIKeyMDYBVCKXGCWVET-CVEARBPZSA-N
MW490.58 g/mol
LogP0.30
Rot. Bonds9

About ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.2]nonan-6-yl]oxysulfonyloxy]propanoate

ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.2]nonan-6-yl]oxysulfonyloxy]propanoate (PubChem CID 146507736) has the molecular formula C20H34N4O8S and a molecular weight of 490.58 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.2]nonan-6-yl]oxysulfonyloxy]propanoate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.2]nonan-6-yl]oxysulfonyloxy]propanoate
PubChem CID146507736
Molecular FormulaC20H34N4O8S
Molecular Weight490.58 g/mol
Exact Mass490.21
IUPAC Nameethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.2]nonan-6-yl]oxysulfonyloxy]propanoate
SMILESCCOC(=O)C(C)(C)COS(=O)(=O)ON1C(=O)N2CC[C@H]1CC[C@H]2C(=O)NC1CCNCC1
InChIInChI=1S/C20H34N4O8S/c1-4-30-18(26)20(2,3)13-31-33(28,29)32-24-15-5-6-16(23(12-9-15)19(24)27)17(25)22-14-7-10-21-11-8-14/h14-16,21H,4-13H2,1-3H3,(H,22,25)/t15-,16+/m1/s1
InChIKeyMDYBVCKXGCWVET-CVEARBPZSA-N
XLogP0.30
TPSA143.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.2]nonan-6-yl]oxysulfonyloxy]propanoate with MolForge

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Related Compounds

2-methoxyethyl 2,2-dimethyl-3-[[7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate
CID 154606576
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
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
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;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
[(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
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
methyl 3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropanoate
CID 154606546
butyl 3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate
CID 135339047
tert-butyl 3-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate
CID 137436571
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.2]nonan-6-yl]oxysulfonyloxy]propanoate?
The IUPAC name of 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) is ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.2]nonan-6-yl]oxysulfonyloxy]propanoate.
What is the SMILES notation for ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.2]nonan-6-yl]oxysulfonyloxy]propanoate?
The canonical SMILES for ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.2]nonan-6-yl]oxysulfonyloxy]propanoate is CCOC(=O)C(C)(C)COS(=O)(=O)ON1C(=O)N2CC[C@H]1CC[C@H]2C(=O)NC1CCNCC1.
What is the InChIKey of ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.2]nonan-6-yl]oxysulfonyloxy]propanoate?
The InChIKey is MDYBVCKXGCWVET-CVEARBPZSA-N. The full InChI is InChI=1S/C20H34N4O8S/c1-4-30-18(26)20(2,3)13-31-33(28,29)32-24-15-5-6-16(23(12-9-15)19(24)27)17(25)22-14-7-10-21-11-8-14/h14-16,21H,4-13H2,1-3H3,(H,22,25)/t15-,16+/m1/s1.
What are the key properties of ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.2]nonan-6-yl]oxysulfonyloxy]propanoate?
ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.2]nonan-6-yl]oxysulfonyloxy]propanoate has a molecular weight of 490.58 g/mol, XLogP of 0.30, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.2]nonan-6-yl]oxysulfonyloxy]propanoate is sourced from PubChem (CID 146507736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).