benzyl (1R,4S,7R)-2-cyclopropyl-1-(4-fluorophenyl)-7-methylsulfonyloxy-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate

C24H25FN2O6S — CID 11443183

IUPACbenzyl (1R,4S,7R)-2-cyclopropyl-1-(4-fluorophenyl)-7-methylsulfonyloxy-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
SMILESCS(=O)(=O)O[C@H]1CN(C(=O)OCc2ccccc2)[C@]2(C1)C(=O)N(C1CC1)[C@@H]2c1ccc(F)cc1
InChIInChI=1S/C24H25FN2O6S/c1-34(30,31)33-20-13-24(26(14-20)23(29)32-15-16-5-3-2-4-6-16)21(17-7-9-18(25)10-8-17)27(22(24)28)19-11-12-19/h2-10,19-21H,11-15H2,1H3/t20-,21-,24+/m1/s1
InChIKeyAHODXMOQPCTKOZ-LGVFNWMJSA-N
MW488.54 g/mol
LogP3.00
Rot. Bonds6

About benzyl (1R,4S,7R)-2-cyclopropyl-1-(4-fluorophenyl)-7-methylsulfonyloxy-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate

benzyl (1R,4S,7R)-2-cyclopropyl-1-(4-fluorophenyl)-7-methylsulfonyloxy-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate (PubChem CID 11443183) has the molecular formula C24H25FN2O6S and a molecular weight of 488.54 g/mol. Its IUPAC name is benzyl (1R,4S,7R)-2-cyclopropyl-1-(4-fluorophenyl)-7-methylsulfonyloxy-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,4S,7R)-2-cyclopropyl-1-(4-fluorophenyl)-7-methylsulfonyloxy-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
PubChem CID11443183
Molecular FormulaC24H25FN2O6S
Molecular Weight488.54 g/mol
Exact Mass488.14
IUPAC Namebenzyl (1R,4S,7R)-2-cyclopropyl-1-(4-fluorophenyl)-7-methylsulfonyloxy-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
SMILESCS(=O)(=O)O[C@H]1CN(C(=O)OCc2ccccc2)[C@]2(C1)C(=O)N(C1CC1)[C@@H]2c1ccc(F)cc1
InChIInChI=1S/C24H25FN2O6S/c1-34(30,31)33-20-13-24(26(14-20)23(29)32-15-16-5-3-2-4-6-16)21(17-7-9-18(25)10-8-17)27(22(24)28)19-11-12-19/h2-10,19-21H,11-15H2,1H3/t20-,21-,24+/m1/s1
InChIKeyAHODXMOQPCTKOZ-LGVFNWMJSA-N
XLogP3.00
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (1R,4S,7R)-2-cyclopropyl-1-(4-fluorophenyl)-7-methylsulfonyloxy-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate?
The IUPAC name of benzyl (1R,4S,7R)-2-cyclopropyl-1-(4-fluorophenyl)-7-methylsulfonyloxy-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate (CID 11443183) is benzyl (1R,4S,7R)-2-cyclopropyl-1-(4-fluorophenyl)-7-methylsulfonyloxy-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate.
What is the SMILES notation for benzyl (1R,4S,7R)-2-cyclopropyl-1-(4-fluorophenyl)-7-methylsulfonyloxy-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate?
The canonical SMILES for benzyl (1R,4S,7R)-2-cyclopropyl-1-(4-fluorophenyl)-7-methylsulfonyloxy-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate is CS(=O)(=O)O[C@H]1CN(C(=O)OCc2ccccc2)[C@]2(C1)C(=O)N(C1CC1)[C@@H]2c1ccc(F)cc1.
What is the InChIKey of benzyl (1R,4S,7R)-2-cyclopropyl-1-(4-fluorophenyl)-7-methylsulfonyloxy-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate?
The InChIKey is AHODXMOQPCTKOZ-LGVFNWMJSA-N. The full InChI is InChI=1S/C24H25FN2O6S/c1-34(30,31)33-20-13-24(26(14-20)23(29)32-15-16-5-3-2-4-6-16)21(17-7-9-18(25)10-8-17)27(22(24)28)19-11-12-19/h2-10,19-21H,11-15H2,1H3/t20-,21-,24+/m1/s1.
What are the key properties of benzyl (1R,4S,7R)-2-cyclopropyl-1-(4-fluorophenyl)-7-methylsulfonyloxy-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate?
benzyl (1R,4S,7R)-2-cyclopropyl-1-(4-fluorophenyl)-7-methylsulfonyloxy-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate has a molecular weight of 488.54 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,4S,7R)-2-cyclopropyl-1-(4-fluorophenyl)-7-methylsulfonyloxy-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate is sourced from PubChem (CID 11443183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).