(1S,2S,5R)-3-[(6-fluoro-3-pyridinyl)sulfonyl]-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid

C13H14FN3O6S — CID 176885277

IUPAC(1S,2S,5R)-3-[(6-fluoro-3-pyridinyl)sulfonyl]-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2CC[C@H](CN1S(=O)(=O)c1ccc(F)nc1)N2C(=O)O
InChIInChI=1S/C13H14FN3O6S/c14-10-4-2-8(5-15-10)24(22,23)16-6-7-1-3-9(11(16)12(18)19)17(7)13(20)21/h2,4-5,7,9,11H,1,3,6H2,(H,18,19)(H,20,21)/t7-,9+,11+/m1/s1
InChIKeyCRVVAEWRBJZQJC-HDBBIHSSSA-N
MW359.34 g/mol
LogP0.19
Rot. Bonds3

About (1S,2S,5R)-3-[(6-fluoro-3-pyridinyl)sulfonyl]-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid

(1S,2S,5R)-3-[(6-fluoro-3-pyridinyl)sulfonyl]-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid (PubChem CID 176885277) has the molecular formula C13H14FN3O6S and a molecular weight of 359.34 g/mol. Its IUPAC name is (1S,2S,5R)-3-[(6-fluoro-3-pyridinyl)sulfonyl]-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2S,5R)-3-[(6-fluoro-3-pyridinyl)sulfonyl]-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid
PubChem CID176885277
Molecular FormulaC13H14FN3O6S
Molecular Weight359.34 g/mol
Exact Mass359.06
IUPAC Name(1S,2S,5R)-3-[(6-fluoro-3-pyridinyl)sulfonyl]-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2CC[C@H](CN1S(=O)(=O)c1ccc(F)nc1)N2C(=O)O
InChIInChI=1S/C13H14FN3O6S/c14-10-4-2-8(5-15-10)24(22,23)16-6-7-1-3-9(11(16)12(18)19)17(7)13(20)21/h2,4-5,7,9,11H,1,3,6H2,(H,18,19)(H,20,21)/t7-,9+,11+/m1/s1
InChIKeyCRVVAEWRBJZQJC-HDBBIHSSSA-N
XLogP0.19
TPSA128.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-3-[(6-fluoro-3-pyridinyl)sulfonyl]-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid?
The IUPAC name of (1S,2S,5R)-3-[(6-fluoro-3-pyridinyl)sulfonyl]-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid (CID 176885277) is (1S,2S,5R)-3-[(6-fluoro-3-pyridinyl)sulfonyl]-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid.
What is the SMILES notation for (1S,2S,5R)-3-[(6-fluoro-3-pyridinyl)sulfonyl]-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid?
The canonical SMILES for (1S,2S,5R)-3-[(6-fluoro-3-pyridinyl)sulfonyl]-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid is O=C(O)[C@@H]1[C@@H]2CC[C@H](CN1S(=O)(=O)c1ccc(F)nc1)N2C(=O)O.
What is the InChIKey of (1S,2S,5R)-3-[(6-fluoro-3-pyridinyl)sulfonyl]-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid?
The InChIKey is CRVVAEWRBJZQJC-HDBBIHSSSA-N. The full InChI is InChI=1S/C13H14FN3O6S/c14-10-4-2-8(5-15-10)24(22,23)16-6-7-1-3-9(11(16)12(18)19)17(7)13(20)21/h2,4-5,7,9,11H,1,3,6H2,(H,18,19)(H,20,21)/t7-,9+,11+/m1/s1.
What are the key properties of (1S,2S,5R)-3-[(6-fluoro-3-pyridinyl)sulfonyl]-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid?
(1S,2S,5R)-3-[(6-fluoro-3-pyridinyl)sulfonyl]-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid has a molecular weight of 359.34 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-3-[(6-fluoro-3-pyridinyl)sulfonyl]-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid is sourced from PubChem (CID 176885277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).