benzyl (2S)-1-[2-(benzenesulfonyl)ethyl]pyrrolidine-2-carboxylate

C20H23NO4S — CID 71113163

IUPACbenzyl (2S)-1-[2-(benzenesulfonyl)ethyl]pyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CCCN1CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H23NO4S/c22-20(25-16-17-8-3-1-4-9-17)19-12-7-13-21(19)14-15-26(23,24)18-10-5-2-6-11-18/h1-6,8-11,19H,7,12-16H2/t19-/m0/s1
InChIKeyVSSXWIUOHKRTFW-IBGZPJMESA-N
MW373.47 g/mol
LogP2.67
Rot. Bonds7

About benzyl (2S)-1-[2-(benzenesulfonyl)ethyl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[2-(benzenesulfonyl)ethyl]pyrrolidine-2-carboxylate (PubChem CID 71113163) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is benzyl (2S)-1-[2-(benzenesulfonyl)ethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[2-(benzenesulfonyl)ethyl]pyrrolidine-2-carboxylate
PubChem CID71113163
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Namebenzyl (2S)-1-[2-(benzenesulfonyl)ethyl]pyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CCCN1CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H23NO4S/c22-20(25-16-17-8-3-1-4-9-17)19-12-7-13-21(19)14-15-26(23,24)18-10-5-2-6-11-18/h1-6,8-11,19H,7,12-16H2/t19-/m0/s1
InChIKeyVSSXWIUOHKRTFW-IBGZPJMESA-N
XLogP2.67
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[2-(benzenesulfonyl)ethyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[2-(benzenesulfonyl)ethyl]pyrrolidine-2-carboxylate (CID 71113163) is benzyl (2S)-1-[2-(benzenesulfonyl)ethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[2-(benzenesulfonyl)ethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[2-(benzenesulfonyl)ethyl]pyrrolidine-2-carboxylate is O=C(OCc1ccccc1)[C@@H]1CCCN1CCS(=O)(=O)c1ccccc1.
What is the InChIKey of benzyl (2S)-1-[2-(benzenesulfonyl)ethyl]pyrrolidine-2-carboxylate?
The InChIKey is VSSXWIUOHKRTFW-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23NO4S/c22-20(25-16-17-8-3-1-4-9-17)19-12-7-13-21(19)14-15-26(23,24)18-10-5-2-6-11-18/h1-6,8-11,19H,7,12-16H2/t19-/m0/s1.
What are the key properties of benzyl (2S)-1-[2-(benzenesulfonyl)ethyl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[2-(benzenesulfonyl)ethyl]pyrrolidine-2-carboxylate has a molecular weight of 373.47 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[2-(benzenesulfonyl)ethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 71113163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).