methyl (4R)-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-methylsulfonylpyrrolidine-2-carboxylate

C22H22N2O7S — CID 170297077

IUPACmethyl (4R)-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-methylsulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1C[C@@H](S(C)(=O)=O)CN1C(=O)CNC(=O)c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C22H22N2O7S/c1-30-22(27)17-10-14(32(2,28)29)12-24(17)20(25)11-23-21(26)13-7-8-19-16(9-13)15-5-3-4-6-18(15)31-19/h3-9,14,17H,10-12H2,1-2H3,(H,23,26)/t14-,17?/m1/s1
InChIKeyAAHYYHBHPDGASS-XPCCGILXSA-N
MW458.49 g/mol
LogP1.50
Rot. Bonds5

About methyl (4R)-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-methylsulfonylpyrrolidine-2-carboxylate

methyl (4R)-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-methylsulfonylpyrrolidine-2-carboxylate (PubChem CID 170297077) has the molecular formula C22H22N2O7S and a molecular weight of 458.49 g/mol. Its IUPAC name is methyl (4R)-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-methylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-methylsulfonylpyrrolidine-2-carboxylate
PubChem CID170297077
Molecular FormulaC22H22N2O7S
Molecular Weight458.49 g/mol
Exact Mass458.11
IUPAC Namemethyl (4R)-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-methylsulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1C[C@@H](S(C)(=O)=O)CN1C(=O)CNC(=O)c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C22H22N2O7S/c1-30-22(27)17-10-14(32(2,28)29)12-24(17)20(25)11-23-21(26)13-7-8-19-16(9-13)15-5-3-4-6-18(15)31-19/h3-9,14,17H,10-12H2,1-2H3,(H,23,26)/t14-,17?/m1/s1
InChIKeyAAHYYHBHPDGASS-XPCCGILXSA-N
XLogP1.50
TPSA122.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-methylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (4R)-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-methylsulfonylpyrrolidine-2-carboxylate (CID 170297077) is methyl (4R)-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-methylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (4R)-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-methylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (4R)-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-methylsulfonylpyrrolidine-2-carboxylate is COC(=O)C1C[C@@H](S(C)(=O)=O)CN1C(=O)CNC(=O)c1ccc2oc3ccccc3c2c1.
What is the InChIKey of methyl (4R)-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-methylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is AAHYYHBHPDGASS-XPCCGILXSA-N. The full InChI is InChI=1S/C22H22N2O7S/c1-30-22(27)17-10-14(32(2,28)29)12-24(17)20(25)11-23-21(26)13-7-8-19-16(9-13)15-5-3-4-6-18(15)31-19/h3-9,14,17H,10-12H2,1-2H3,(H,23,26)/t14-,17?/m1/s1.
What are the key properties of methyl (4R)-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-methylsulfonylpyrrolidine-2-carboxylate?
methyl (4R)-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-methylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 458.49 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-methylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 170297077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).