(1S,3S,5S)-2-butan-2-yl-1,3-difluoro-3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C24H28F2N2O6S — CID 67366318

IUPAC(1S,3S,5S)-2-butan-2-yl-1,3-difluoro-3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCCC(C)C1[C@](F)(Oc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)C[C@@H]2CC[C@@]1(F)N2C(=O)O
InChIInChI=1S/C24H28F2N2O6S/c1-4-15(2)21-23(25)11-9-17(28(23)22(30)31)14-24(21,26)34-18-10-12-27(20(29)13-18)16-5-7-19(8-6-16)35(3,32)33/h5-8,10,12-13,15,17,21H,4,9,11,14H2,1-3H3,(H,30,31)/t15?,17-,21?,23+,24+/m0/s1
InChIKeyMTQWRLHUYHDBQQ-GLCABKIASA-N
MW510.56 g/mol
LogP4.16
Rot. Bonds6

About (1S,3S,5S)-2-butan-2-yl-1,3-difluoro-3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

(1S,3S,5S)-2-butan-2-yl-1,3-difluoro-3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 67366318) has the molecular formula C24H28F2N2O6S and a molecular weight of 510.56 g/mol. Its IUPAC name is (1S,3S,5S)-2-butan-2-yl-1,3-difluoro-3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1S,3S,5S)-2-butan-2-yl-1,3-difluoro-3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID67366318
Molecular FormulaC24H28F2N2O6S
Molecular Weight510.56 g/mol
Exact Mass510.16
IUPAC Name(1S,3S,5S)-2-butan-2-yl-1,3-difluoro-3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCCC(C)C1[C@](F)(Oc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)C[C@@H]2CC[C@@]1(F)N2C(=O)O
InChIInChI=1S/C24H28F2N2O6S/c1-4-15(2)21-23(25)11-9-17(28(23)22(30)31)14-24(21,26)34-18-10-12-27(20(29)13-18)16-5-7-19(8-6-16)35(3,32)33/h5-8,10,12-13,15,17,21H,4,9,11,14H2,1-3H3,(H,30,31)/t15?,17-,21?,23+,24+/m0/s1
InChIKeyMTQWRLHUYHDBQQ-GLCABKIASA-N
XLogP4.16
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (1S,3S,5S)-2-butan-2-yl-1,3-difluoro-3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-butan-2-yl-1,3-difluoro-3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1S,3S,5S)-2-butan-2-yl-1,3-difluoro-3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 67366318) is (1S,3S,5S)-2-butan-2-yl-1,3-difluoro-3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1S,3S,5S)-2-butan-2-yl-1,3-difluoro-3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1S,3S,5S)-2-butan-2-yl-1,3-difluoro-3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is CCC(C)C1[C@](F)(Oc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)C[C@@H]2CC[C@@]1(F)N2C(=O)O.
What is the InChIKey of (1S,3S,5S)-2-butan-2-yl-1,3-difluoro-3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is MTQWRLHUYHDBQQ-GLCABKIASA-N. The full InChI is InChI=1S/C24H28F2N2O6S/c1-4-15(2)21-23(25)11-9-17(28(23)22(30)31)14-24(21,26)34-18-10-12-27(20(29)13-18)16-5-7-19(8-6-16)35(3,32)33/h5-8,10,12-13,15,17,21H,4,9,11,14H2,1-3H3,(H,30,31)/t15?,17-,21?,23+,24+/m0/s1.
What are the key properties of (1S,3S,5S)-2-butan-2-yl-1,3-difluoro-3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
(1S,3S,5S)-2-butan-2-yl-1,3-difluoro-3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 510.56 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-butan-2-yl-1,3-difluoro-3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 67366318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).