2-methoxyethyl (1R,5S)-3-[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C20H24F2N4O6S — CID 175945566

IUPAC2-methoxyethyl (1R,5S)-3-[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCCOC(=O)N1[C@@H]2CC[C@H]1CN(S(=O)(=O)c1cc(F)c(Oc3cnn(C)c3)c(F)c1)C2
InChIInChI=1S/C20H24F2N4O6S/c1-24-12-15(9-23-24)32-19-17(21)7-16(8-18(19)22)33(28,29)25-10-13-3-4-14(11-25)26(13)20(27)31-6-5-30-2/h7-9,12-14H,3-6,10-11H2,1-2H3/t13-,14+
InChIKeyZZKKABBKPKBUMP-OKILXGFUSA-N
MW486.50 g/mol
LogP2.11
Rot. Bonds7

About 2-methoxyethyl (1R,5S)-3-[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

2-methoxyethyl (1R,5S)-3-[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 175945566) has the molecular formula C20H24F2N4O6S and a molecular weight of 486.50 g/mol. Its IUPAC name is 2-methoxyethyl (1R,5S)-3-[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (1R,5S)-3-[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID175945566
Molecular FormulaC20H24F2N4O6S
Molecular Weight486.50 g/mol
Exact Mass486.14
IUPAC Name2-methoxyethyl (1R,5S)-3-[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCCOC(=O)N1[C@@H]2CC[C@H]1CN(S(=O)(=O)c1cc(F)c(Oc3cnn(C)c3)c(F)c1)C2
InChIInChI=1S/C20H24F2N4O6S/c1-24-12-15(9-23-24)32-19-17(21)7-16(8-18(19)22)33(28,29)25-10-13-3-4-14(11-25)26(13)20(27)31-6-5-30-2/h7-9,12-14H,3-6,10-11H2,1-2H3/t13-,14+
InChIKeyZZKKABBKPKBUMP-OKILXGFUSA-N
XLogP2.11
TPSA103.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (1R,5S)-3-[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 2-methoxyethyl (1R,5S)-3-[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 175945566) is 2-methoxyethyl (1R,5S)-3-[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 2-methoxyethyl (1R,5S)-3-[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 2-methoxyethyl (1R,5S)-3-[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COCCOC(=O)N1[C@@H]2CC[C@H]1CN(S(=O)(=O)c1cc(F)c(Oc3cnn(C)c3)c(F)c1)C2.
What is the InChIKey of 2-methoxyethyl (1R,5S)-3-[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is ZZKKABBKPKBUMP-OKILXGFUSA-N. The full InChI is InChI=1S/C20H24F2N4O6S/c1-24-12-15(9-23-24)32-19-17(21)7-16(8-18(19)22)33(28,29)25-10-13-3-4-14(11-25)26(13)20(27)31-6-5-30-2/h7-9,12-14H,3-6,10-11H2,1-2H3/t13-,14+.
What are the key properties of 2-methoxyethyl (1R,5S)-3-[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
2-methoxyethyl (1R,5S)-3-[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 486.50 g/mol, XLogP of 2.11, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (1R,5S)-3-[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 175945566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).