(1S,2S,5R)-8-ethoxycarbonyl-3-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

C21H22FN3O7S — CID 176885295

IUPAC(1S,2S,5R)-8-ethoxycarbonyl-3-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCCOC(=O)N1[C@@H]2CC[C@H]1[C@@H](C(=O)O)N(S(=O)(=O)c1ccc(Oc3ccc(F)cc3)nc1)C2
InChIInChI=1S/C21H22FN3O7S/c1-2-31-21(28)25-14-5-9-17(25)19(20(26)27)24(12-14)33(29,30)16-8-10-18(23-11-16)32-15-6-3-13(22)4-7-15/h3-4,6-8,10-11,14,17,19H,2,5,9,12H2,1H3,(H,26,27)/t14-,17+,19+/m1/s1
InChIKeyDZQSLQSSKLUTMZ-LJHODMEESA-N
MW479.49 g/mol
LogP2.46
Rot. Bonds6

About (1S,2S,5R)-8-ethoxycarbonyl-3-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

(1S,2S,5R)-8-ethoxycarbonyl-3-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 176885295) has the molecular formula C21H22FN3O7S and a molecular weight of 479.49 g/mol. Its IUPAC name is (1S,2S,5R)-8-ethoxycarbonyl-3-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,5R)-8-ethoxycarbonyl-3-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID176885295
Molecular FormulaC21H22FN3O7S
Molecular Weight479.49 g/mol
Exact Mass479.12
IUPAC Name(1S,2S,5R)-8-ethoxycarbonyl-3-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCCOC(=O)N1[C@@H]2CC[C@H]1[C@@H](C(=O)O)N(S(=O)(=O)c1ccc(Oc3ccc(F)cc3)nc1)C2
InChIInChI=1S/C21H22FN3O7S/c1-2-31-21(28)25-14-5-9-17(25)19(20(26)27)24(12-14)33(29,30)16-8-10-18(23-11-16)32-15-6-3-13(22)4-7-15/h3-4,6-8,10-11,14,17,19H,2,5,9,12H2,1H3,(H,26,27)/t14-,17+,19+/m1/s1
InChIKeyDZQSLQSSKLUTMZ-LJHODMEESA-N
XLogP2.46
TPSA126.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-8-ethoxycarbonyl-3-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (1S,2S,5R)-8-ethoxycarbonyl-3-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (CID 176885295) is (1S,2S,5R)-8-ethoxycarbonyl-3-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,5R)-8-ethoxycarbonyl-3-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (1S,2S,5R)-8-ethoxycarbonyl-3-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is CCOC(=O)N1[C@@H]2CC[C@H]1[C@@H](C(=O)O)N(S(=O)(=O)c1ccc(Oc3ccc(F)cc3)nc1)C2.
What is the InChIKey of (1S,2S,5R)-8-ethoxycarbonyl-3-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is DZQSLQSSKLUTMZ-LJHODMEESA-N. The full InChI is InChI=1S/C21H22FN3O7S/c1-2-31-21(28)25-14-5-9-17(25)19(20(26)27)24(12-14)33(29,30)16-8-10-18(23-11-16)32-15-6-3-13(22)4-7-15/h3-4,6-8,10-11,14,17,19H,2,5,9,12H2,1H3,(H,26,27)/t14-,17+,19+/m1/s1.
What are the key properties of (1S,2S,5R)-8-ethoxycarbonyl-3-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
(1S,2S,5R)-8-ethoxycarbonyl-3-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 479.49 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-8-ethoxycarbonyl-3-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 176885295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).