2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[4-(4-methoxyphenoxy)piperazin-1-yl]sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C22H33N5O9S — CID 176810047

IUPAC2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[4-(4-methoxyphenoxy)piperazin-1-yl]sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCCOC(=O)N1[C@@H]2CC[C@H]1[C@H](C(=O)NO)N(S(=O)(=O)N1CCN(Oc3ccc(OC)cc3)CC1)C2
InChIInChI=1S/C22H33N5O9S/c1-33-13-14-35-22(29)27-16-3-8-19(27)20(21(28)23-30)26(15-16)37(31,32)25-11-9-24(10-12-25)36-18-6-4-17(34-2)5-7-18/h4-7,16,19-20,30H,3,8-15H2,1-2H3,(H,23,28)/t16-,19+,20-/m1/s1
InChIKeyWOIIYGMVWBICOW-LSTHTHJFSA-N
MW543.60 g/mol
LogP-0.34
Rot. Bonds9

About 2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[4-(4-methoxyphenoxy)piperazin-1-yl]sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[4-(4-methoxyphenoxy)piperazin-1-yl]sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 176810047) has the molecular formula C22H33N5O9S and a molecular weight of 543.60 g/mol. Its IUPAC name is 2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[4-(4-methoxyphenoxy)piperazin-1-yl]sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[4-(4-methoxyphenoxy)piperazin-1-yl]sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID176810047
Molecular FormulaC22H33N5O9S
Molecular Weight543.60 g/mol
Exact Mass543.20
IUPAC Name2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[4-(4-methoxyphenoxy)piperazin-1-yl]sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCCOC(=O)N1[C@@H]2CC[C@H]1[C@H](C(=O)NO)N(S(=O)(=O)N1CCN(Oc3ccc(OC)cc3)CC1)C2
InChIInChI=1S/C22H33N5O9S/c1-33-13-14-35-22(29)27-16-3-8-19(27)20(21(28)23-30)26(15-16)37(31,32)25-11-9-24(10-12-25)36-18-6-4-17(34-2)5-7-18/h4-7,16,19-20,30H,3,8-15H2,1-2H3,(H,23,28)/t16-,19+,20-/m1/s1
InChIKeyWOIIYGMVWBICOW-LSTHTHJFSA-N
XLogP-0.34
TPSA150.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.60
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[[6-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176810118
2-methoxyethyl (1S,2R,5R)-3-[[6-(1-ethylpyrazol-4-yl)oxy-3-pyridinyl]sulfonyl]-2-(hydroxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176810096
N-hydroxy-2-(4-methoxybenzoyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 21084211
(2R)-N-hydroxy-1-[2-(4-methoxyphenyl)ethylsulfonyl]pyrrolidine-2-carboxamide
CID 71816508
(1S,2R,5R)-3-[[6-(3-fluoro-4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-N-hydroxy-8-(morpholine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxamide
CID 176810122
4-cyclopropyl-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-5-oxopiperazine-2-carboxamide
CID 10177120
(1S,3R)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89372918
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 92506301
ethyl (1S,3R,4R)-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 86595840
[2-(4-methoxyanilino)-2-oxoethyl] (1R,2R,3S,4S)-3-benzoylbicyclo[2.2.1]heptane-2-carboxylate
CID 11936228
1-(2-methoxyethylsulfonyl)-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 110335852
N,5-dihydroxy-1-[4-[(4-methoxyphenyl)methoxy]phenyl]sulfonylpiperidine-2-carboxamide
CID 20712390

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[4-(4-methoxyphenoxy)piperazin-1-yl]sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[4-(4-methoxyphenoxy)piperazin-1-yl]sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 176810047) is 2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[4-(4-methoxyphenoxy)piperazin-1-yl]sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[4-(4-methoxyphenoxy)piperazin-1-yl]sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[4-(4-methoxyphenoxy)piperazin-1-yl]sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COCCOC(=O)N1[C@@H]2CC[C@H]1[C@H](C(=O)NO)N(S(=O)(=O)N1CCN(Oc3ccc(OC)cc3)CC1)C2.
What is the InChIKey of 2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[4-(4-methoxyphenoxy)piperazin-1-yl]sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is WOIIYGMVWBICOW-LSTHTHJFSA-N. The full InChI is InChI=1S/C22H33N5O9S/c1-33-13-14-35-22(29)27-16-3-8-19(27)20(21(28)23-30)26(15-16)37(31,32)25-11-9-24(10-12-25)36-18-6-4-17(34-2)5-7-18/h4-7,16,19-20,30H,3,8-15H2,1-2H3,(H,23,28)/t16-,19+,20-/m1/s1.
What are the key properties of 2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[4-(4-methoxyphenoxy)piperazin-1-yl]sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[4-(4-methoxyphenoxy)piperazin-1-yl]sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 543.60 g/mol, XLogP of -0.34, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[4-(4-methoxyphenoxy)piperazin-1-yl]sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 176810047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).