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

C22H24FN3O8S — CID 176885291

IUPAC(1S,2R,5R)-2-ethoxycarbonyl-3-[[6-[4-(fluoromethoxy)phenoxy]-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCCOC(=O)[C@H]1[C@@H]2CC[C@H](CN1S(=O)(=O)c1ccc(Oc3ccc(OCF)cc3)nc1)N2C(=O)O
InChIInChI=1S/C22H24FN3O8S/c1-2-32-21(27)20-18-9-3-14(26(18)22(28)29)12-25(20)35(30,31)17-8-10-19(24-11-17)34-16-6-4-15(5-7-16)33-13-23/h4-8,10-11,14,18,20H,2-3,9,12-13H2,1H3,(H,28,29)/t14-,18+,20-/m1/s1
InChIKeyQCTYKSDLZVUHGX-HEFCMCLBSA-N
MW509.51 g/mol
LogP2.63
Rot. Bonds8

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

(1S,2R,5R)-2-ethoxycarbonyl-3-[[6-[4-(fluoromethoxy)phenoxy]-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 176885291) has the molecular formula C22H24FN3O8S and a molecular weight of 509.51 g/mol. Its IUPAC name is (1S,2R,5R)-2-ethoxycarbonyl-3-[[6-[4-(fluoromethoxy)phenoxy]-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,5R)-2-ethoxycarbonyl-3-[[6-[4-(fluoromethoxy)phenoxy]-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID176885291
Molecular FormulaC22H24FN3O8S
Molecular Weight509.51 g/mol
Exact Mass509.13
IUPAC Name(1S,2R,5R)-2-ethoxycarbonyl-3-[[6-[4-(fluoromethoxy)phenoxy]-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCCOC(=O)[C@H]1[C@@H]2CC[C@H](CN1S(=O)(=O)c1ccc(Oc3ccc(OCF)cc3)nc1)N2C(=O)O
InChIInChI=1S/C22H24FN3O8S/c1-2-32-21(27)20-18-9-3-14(26(18)22(28)29)12-25(20)35(30,31)17-8-10-19(24-11-17)34-16-6-4-15(5-7-16)33-13-23/h4-8,10-11,14,18,20H,2-3,9,12-13H2,1H3,(H,28,29)/t14-,18+,20-/m1/s1
InChIKeyQCTYKSDLZVUHGX-HEFCMCLBSA-N
XLogP2.63
TPSA135.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.51
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-2-ethoxycarbonyl-3-[[6-[4-(fluoromethoxy)phenoxy]-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1S,2R,5R)-2-ethoxycarbonyl-3-[[6-[4-(fluoromethoxy)phenoxy]-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 176885291) is (1S,2R,5R)-2-ethoxycarbonyl-3-[[6-[4-(fluoromethoxy)phenoxy]-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1S,2R,5R)-2-ethoxycarbonyl-3-[[6-[4-(fluoromethoxy)phenoxy]-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1S,2R,5R)-2-ethoxycarbonyl-3-[[6-[4-(fluoromethoxy)phenoxy]-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is CCOC(=O)[C@H]1[C@@H]2CC[C@H](CN1S(=O)(=O)c1ccc(Oc3ccc(OCF)cc3)nc1)N2C(=O)O.
What is the InChIKey of (1S,2R,5R)-2-ethoxycarbonyl-3-[[6-[4-(fluoromethoxy)phenoxy]-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is QCTYKSDLZVUHGX-HEFCMCLBSA-N. The full InChI is InChI=1S/C22H24FN3O8S/c1-2-32-21(27)20-18-9-3-14(26(18)22(28)29)12-25(20)35(30,31)17-8-10-19(24-11-17)34-16-6-4-15(5-7-16)33-13-23/h4-8,10-11,14,18,20H,2-3,9,12-13H2,1H3,(H,28,29)/t14-,18+,20-/m1/s1.
What are the key properties of (1S,2R,5R)-2-ethoxycarbonyl-3-[[6-[4-(fluoromethoxy)phenoxy]-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
(1S,2R,5R)-2-ethoxycarbonyl-3-[[6-[4-(fluoromethoxy)phenoxy]-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 509.51 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-2-ethoxycarbonyl-3-[[6-[4-(fluoromethoxy)phenoxy]-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 176885291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).