benzyl (2S,3R)-3-[1-(benzenesulfonyl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate

C28H31NO4S — CID 10972839

IUPACbenzyl (2S,3R)-3-[1-(benzenesulfonyl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate
SMILESCC([C@@H]1CCN([C@@H](C)c2ccccc2)[C@@H]1C(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H31NO4S/c1-21(24-14-8-4-9-15-24)29-19-18-26(22(2)34(31,32)25-16-10-5-11-17-25)27(29)28(30)33-20-23-12-6-3-7-13-23/h3-17,21-22,26-27H,18-20H2,1-2H3/t21-,22?,26-,27-/m0/s1
InChIKeyCHPYXORUAKILNJ-TZLMYRMVSA-N
MW477.63 g/mol
LogP5.04
Rot. Bonds8

About benzyl (2S,3R)-3-[1-(benzenesulfonyl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate

benzyl (2S,3R)-3-[1-(benzenesulfonyl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate (PubChem CID 10972839) has the molecular formula C28H31NO4S and a molecular weight of 477.63 g/mol. Its IUPAC name is benzyl (2S,3R)-3-[1-(benzenesulfonyl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R)-3-[1-(benzenesulfonyl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate
PubChem CID10972839
Molecular FormulaC28H31NO4S
Molecular Weight477.63 g/mol
Exact Mass477.20
IUPAC Namebenzyl (2S,3R)-3-[1-(benzenesulfonyl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate
SMILESCC([C@@H]1CCN([C@@H](C)c2ccccc2)[C@@H]1C(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H31NO4S/c1-21(24-14-8-4-9-15-24)29-19-18-26(22(2)34(31,32)25-16-10-5-11-17-25)27(29)28(30)33-20-23-12-6-3-7-13-23/h3-17,21-22,26-27H,18-20H2,1-2H3/t21-,22?,26-,27-/m0/s1
InChIKeyCHPYXORUAKILNJ-TZLMYRMVSA-N
XLogP5.04
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-3-[1-(benzenesulfonyl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S,3R)-3-[1-(benzenesulfonyl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate (CID 10972839) is benzyl (2S,3R)-3-[1-(benzenesulfonyl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S,3R)-3-[1-(benzenesulfonyl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S,3R)-3-[1-(benzenesulfonyl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate is CC([C@@H]1CCN([C@@H](C)c2ccccc2)[C@@H]1C(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of benzyl (2S,3R)-3-[1-(benzenesulfonyl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate?
The InChIKey is CHPYXORUAKILNJ-TZLMYRMVSA-N. The full InChI is InChI=1S/C28H31NO4S/c1-21(24-14-8-4-9-15-24)29-19-18-26(22(2)34(31,32)25-16-10-5-11-17-25)27(29)28(30)33-20-23-12-6-3-7-13-23/h3-17,21-22,26-27H,18-20H2,1-2H3/t21-,22?,26-,27-/m0/s1.
What are the key properties of benzyl (2S,3R)-3-[1-(benzenesulfonyl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate?
benzyl (2S,3R)-3-[1-(benzenesulfonyl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate has a molecular weight of 477.63 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-3-[1-(benzenesulfonyl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 10972839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).