benzyl 2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate

C25H30N2O8S — CID 562923

IUPACbenzyl 2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)C1CC(OS(C)(=O)=O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H30N2O8S/c1-3-33-24(29)21(14-18-10-6-4-7-11-18)26-23(28)22-15-20(35-36(2,31)32)16-27(22)25(30)34-17-19-12-8-5-9-13-19/h4-13,20-22H,3,14-17H2,1-2H3,(H,26,28)
InChIKeyZYZMCRKBWQNLOG-UHFFFAOYSA-N
MW518.59 g/mol
LogP2.03
Rot. Bonds10

About benzyl 2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate

benzyl 2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate (PubChem CID 562923) has the molecular formula C25H30N2O8S and a molecular weight of 518.59 g/mol. Its IUPAC name is benzyl 2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
PubChem CID562923
Molecular FormulaC25H30N2O8S
Molecular Weight518.59 g/mol
Exact Mass518.17
IUPAC Namebenzyl 2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)C1CC(OS(C)(=O)=O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H30N2O8S/c1-3-33-24(29)21(14-18-10-6-4-7-11-18)26-23(28)22-15-20(35-36(2,31)32)16-27(22)25(30)34-17-19-12-8-5-9-13-19/h4-13,20-22H,3,14-17H2,1-2H3,(H,26,28)
InChIKeyZYZMCRKBWQNLOG-UHFFFAOYSA-N
XLogP2.03
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate (CID 562923) is benzyl 2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate is CCOC(=O)C(Cc1ccccc1)NC(=O)C1CC(OS(C)(=O)=O)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The InChIKey is ZYZMCRKBWQNLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O8S/c1-3-33-24(29)21(14-18-10-6-4-7-11-18)26-23(28)22-15-20(35-36(2,31)32)16-27(22)25(30)34-17-19-12-8-5-9-13-19/h4-13,20-22H,3,14-17H2,1-2H3,(H,26,28).
What are the key properties of benzyl 2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
benzyl 2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate has a molecular weight of 518.59 g/mol, XLogP of 2.03, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 562923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).