benzyl 1-acetyl-2-[(4-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxylate

C22H25NO5S — CID 46866400

IUPACbenzyl 1-acetyl-2-[(4-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCC(=O)N1CCCC1(Cc1ccc(S(C)(=O)=O)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H25NO5S/c1-17(24)23-14-6-13-22(23,21(25)28-16-19-7-4-3-5-8-19)15-18-9-11-20(12-10-18)29(2,26)27/h3-5,7-12H,6,13-16H2,1-2H3
InChIKeyXFXZWVGQXNFWDE-UHFFFAOYSA-N
MW415.51 g/mol
LogP2.76
Rot. Bonds6

About benzyl 1-acetyl-2-[(4-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxylate

benzyl 1-acetyl-2-[(4-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 46866400) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is benzyl 1-acetyl-2-[(4-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-acetyl-2-[(4-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID46866400
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Namebenzyl 1-acetyl-2-[(4-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCC(=O)N1CCCC1(Cc1ccc(S(C)(=O)=O)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H25NO5S/c1-17(24)23-14-6-13-22(23,21(25)28-16-19-7-4-3-5-8-19)15-18-9-11-20(12-10-18)29(2,26)27/h3-5,7-12H,6,13-16H2,1-2H3
InChIKeyXFXZWVGQXNFWDE-UHFFFAOYSA-N
XLogP2.76
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-acetyl-2-[(4-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl 1-acetyl-2-[(4-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxylate (CID 46866400) is benzyl 1-acetyl-2-[(4-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 1-acetyl-2-[(4-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 1-acetyl-2-[(4-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxylate is CC(=O)N1CCCC1(Cc1ccc(S(C)(=O)=O)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1-acetyl-2-[(4-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is XFXZWVGQXNFWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-17(24)23-14-6-13-22(23,21(25)28-16-19-7-4-3-5-8-19)15-18-9-11-20(12-10-18)29(2,26)27/h3-5,7-12H,6,13-16H2,1-2H3.
What are the key properties of benzyl 1-acetyl-2-[(4-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxylate?
benzyl 1-acetyl-2-[(4-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 415.51 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-acetyl-2-[(4-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 46866400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).