propan-2-yl (1R,5R)-3-[6-(2-fluoro-4-methylsulfonylanilino)-5-nitropyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C22H26FN5O7S — CID 134136399

IUPACpropan-2-yl (1R,5R)-3-[6-(2-fluoro-4-methylsulfonylanilino)-5-nitropyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)OC(=O)N1[C@@H]2CC[C@@H]1CC(Oc1ncnc(Nc3ccc(S(C)(=O)=O)cc3F)c1[N+](=O)[O-])C2
InChIInChI=1S/C22H26FN5O7S/c1-12(2)34-22(29)27-13-4-5-14(27)9-15(8-13)35-21-19(28(30)31)20(24-11-25-21)26-18-7-6-16(10-17(18)23)36(3,32)33/h6-7,10-15H,4-5,8-9H2,1-3H3,(H,24,25,26)/t13-,14-/m1/s1
InChIKeyOLUGZKGEPJBNFE-ZIAGYGMSSA-N
MW523.54 g/mol
LogP3.59
Rot. Bonds7

About propan-2-yl (1R,5R)-3-[6-(2-fluoro-4-methylsulfonylanilino)-5-nitropyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

propan-2-yl (1R,5R)-3-[6-(2-fluoro-4-methylsulfonylanilino)-5-nitropyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 134136399) has the molecular formula C22H26FN5O7S and a molecular weight of 523.54 g/mol. Its IUPAC name is propan-2-yl (1R,5R)-3-[6-(2-fluoro-4-methylsulfonylanilino)-5-nitropyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1R,5R)-3-[6-(2-fluoro-4-methylsulfonylanilino)-5-nitropyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID134136399
Molecular FormulaC22H26FN5O7S
Molecular Weight523.54 g/mol
Exact Mass523.15
IUPAC Namepropan-2-yl (1R,5R)-3-[6-(2-fluoro-4-methylsulfonylanilino)-5-nitropyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)OC(=O)N1[C@@H]2CC[C@@H]1CC(Oc1ncnc(Nc3ccc(S(C)(=O)=O)cc3F)c1[N+](=O)[O-])C2
InChIInChI=1S/C22H26FN5O7S/c1-12(2)34-22(29)27-13-4-5-14(27)9-15(8-13)35-21-19(28(30)31)20(24-11-25-21)26-18-7-6-16(10-17(18)23)36(3,32)33/h6-7,10-15H,4-5,8-9H2,1-3H3,(H,24,25,26)/t13-,14-/m1/s1
InChIKeyOLUGZKGEPJBNFE-ZIAGYGMSSA-N
XLogP3.59
TPSA153.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.54
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1R,5R)-3-[6-(2-fluoro-4-methylsulfonylanilino)-5-nitropyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of propan-2-yl (1R,5R)-3-[6-(2-fluoro-4-methylsulfonylanilino)-5-nitropyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 134136399) is propan-2-yl (1R,5R)-3-[6-(2-fluoro-4-methylsulfonylanilino)-5-nitropyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for propan-2-yl (1R,5R)-3-[6-(2-fluoro-4-methylsulfonylanilino)-5-nitropyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for propan-2-yl (1R,5R)-3-[6-(2-fluoro-4-methylsulfonylanilino)-5-nitropyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)OC(=O)N1[C@@H]2CC[C@@H]1CC(Oc1ncnc(Nc3ccc(S(C)(=O)=O)cc3F)c1[N+](=O)[O-])C2.
What is the InChIKey of propan-2-yl (1R,5R)-3-[6-(2-fluoro-4-methylsulfonylanilino)-5-nitropyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is OLUGZKGEPJBNFE-ZIAGYGMSSA-N. The full InChI is InChI=1S/C22H26FN5O7S/c1-12(2)34-22(29)27-13-4-5-14(27)9-15(8-13)35-21-19(28(30)31)20(24-11-25-21)26-18-7-6-16(10-17(18)23)36(3,32)33/h6-7,10-15H,4-5,8-9H2,1-3H3,(H,24,25,26)/t13-,14-/m1/s1.
What are the key properties of propan-2-yl (1R,5R)-3-[6-(2-fluoro-4-methylsulfonylanilino)-5-nitropyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
propan-2-yl (1R,5R)-3-[6-(2-fluoro-4-methylsulfonylanilino)-5-nitropyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 523.54 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1R,5R)-3-[6-(2-fluoro-4-methylsulfonylanilino)-5-nitropyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 134136399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).