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

C29H29FN2O7S — CID 11387524

IUPACbenzyl (1S,4R,7R)-1-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-7-methylsulfonyloxy-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
SMILESCOc1ccc(CN2C(=O)[C@@]3(C[C@@H](OS(C)(=O)=O)CN3C(=O)OCc3ccccc3)[C@@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C29H29FN2O7S/c1-37-24-14-8-20(9-15-24)17-31-26(22-10-12-23(30)13-11-22)29(27(31)33)16-25(39-40(2,35)36)18-32(29)28(34)38-19-21-6-4-3-5-7-21/h3-15,25-26H,16-19H2,1-2H3/t25-,26+,29-/m1/s1
InChIKeyMOAMYJNIGQNBCU-UWPQIUOOSA-N
MW568.62 g/mol
LogP4.04
Rot. Bonds8

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

benzyl (1S,4R,7R)-1-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-7-methylsulfonyloxy-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate (PubChem CID 11387524) has the molecular formula C29H29FN2O7S and a molecular weight of 568.62 g/mol. Its IUPAC name is benzyl (1S,4R,7R)-1-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-7-methylsulfonyloxy-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,4R,7R)-1-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-7-methylsulfonyloxy-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
PubChem CID11387524
Molecular FormulaC29H29FN2O7S
Molecular Weight568.62 g/mol
Exact Mass568.17
IUPAC Namebenzyl (1S,4R,7R)-1-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-7-methylsulfonyloxy-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
SMILESCOc1ccc(CN2C(=O)[C@@]3(C[C@@H](OS(C)(=O)=O)CN3C(=O)OCc3ccccc3)[C@@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C29H29FN2O7S/c1-37-24-14-8-20(9-15-24)17-31-26(22-10-12-23(30)13-11-22)29(27(31)33)16-25(39-40(2,35)36)18-32(29)28(34)38-19-21-6-4-3-5-7-21/h3-15,25-26H,16-19H2,1-2H3/t25-,26+,29-/m1/s1
InChIKeyMOAMYJNIGQNBCU-UWPQIUOOSA-N
XLogP4.04
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.62
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (1S,4R,7R)-1-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-7-methylsulfonyloxy-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate?
The IUPAC name of benzyl (1S,4R,7R)-1-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-7-methylsulfonyloxy-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate (CID 11387524) is benzyl (1S,4R,7R)-1-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-7-methylsulfonyloxy-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate.
What is the SMILES notation for benzyl (1S,4R,7R)-1-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-7-methylsulfonyloxy-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate?
The canonical SMILES for benzyl (1S,4R,7R)-1-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-7-methylsulfonyloxy-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate is COc1ccc(CN2C(=O)[C@@]3(C[C@@H](OS(C)(=O)=O)CN3C(=O)OCc3ccccc3)[C@@H]2c2ccc(F)cc2)cc1.
What is the InChIKey of benzyl (1S,4R,7R)-1-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-7-methylsulfonyloxy-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate?
The InChIKey is MOAMYJNIGQNBCU-UWPQIUOOSA-N. The full InChI is InChI=1S/C29H29FN2O7S/c1-37-24-14-8-20(9-15-24)17-31-26(22-10-12-23(30)13-11-22)29(27(31)33)16-25(39-40(2,35)36)18-32(29)28(34)38-19-21-6-4-3-5-7-21/h3-15,25-26H,16-19H2,1-2H3/t25-,26+,29-/m1/s1.
What are the key properties of benzyl (1S,4R,7R)-1-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-7-methylsulfonyloxy-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate?
benzyl (1S,4R,7R)-1-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-7-methylsulfonyloxy-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate has a molecular weight of 568.62 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,4R,7R)-1-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-7-methylsulfonyloxy-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate is sourced from PubChem (CID 11387524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).