benzyl (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate

C19H21NO5S — CID 11934997

IUPACbenzyl (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C19H21NO5S/c1-24-16-9-11-17(12-10-16)26(22,23)20-13-5-8-18(20)19(21)25-14-15-6-3-2-4-7-15/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3/t18-/m0/s1
InChIKeyXEUWHPIYIFPYFD-SFHVURJKSA-N
MW375.45 g/mol
LogP2.59
Rot. Bonds6

About benzyl (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate

benzyl (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 11934997) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is benzyl (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID11934997
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Namebenzyl (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C19H21NO5S/c1-24-16-9-11-17(12-10-16)26(22,23)20-13-5-8-18(20)19(21)25-14-15-6-3-2-4-7-15/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3/t18-/m0/s1
InChIKeyXEUWHPIYIFPYFD-SFHVURJKSA-N
XLogP2.59
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate (CID 11934997) is benzyl (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate is COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is XEUWHPIYIFPYFD-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-24-16-9-11-17(12-10-16)26(22,23)20-13-5-8-18(20)19(21)25-14-15-6-3-2-4-7-15/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3/t18-/m0/s1.
What are the key properties of benzyl (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate?
benzyl (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 375.45 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 11934997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).