methyl (2R,3S)-3-(benzenesulfonyl)-4-benzyl-1-methyl-2-phenylpyrrolidine-3-carboxylate

C26H27NO4S — CID 135001336

IUPACmethyl (2R,3S)-3-(benzenesulfonyl)-4-benzyl-1-methyl-2-phenylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(S(=O)(=O)c2ccccc2)C(Cc2ccccc2)CN(C)[C@@H]1c1ccccc1
InChIInChI=1S/C26H27NO4S/c1-27-19-22(18-20-12-6-3-7-13-20)26(25(28)31-2,24(27)21-14-8-4-9-15-21)32(29,30)23-16-10-5-11-17-23/h3-17,22,24H,18-19H2,1-2H3/t22?,24-,26+/m1/s1
InChIKeyFYJSDKMKEJYQHQ-JSEKMOOESA-N
MW449.57 g/mol
LogP3.92
Rot. Bonds6

About methyl (2R,3S)-3-(benzenesulfonyl)-4-benzyl-1-methyl-2-phenylpyrrolidine-3-carboxylate

methyl (2R,3S)-3-(benzenesulfonyl)-4-benzyl-1-methyl-2-phenylpyrrolidine-3-carboxylate (PubChem CID 135001336) has the molecular formula C26H27NO4S and a molecular weight of 449.57 g/mol. Its IUPAC name is methyl (2R,3S)-3-(benzenesulfonyl)-4-benzyl-1-methyl-2-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-(benzenesulfonyl)-4-benzyl-1-methyl-2-phenylpyrrolidine-3-carboxylate
PubChem CID135001336
Molecular FormulaC26H27NO4S
Molecular Weight449.57 g/mol
Exact Mass449.17
IUPAC Namemethyl (2R,3S)-3-(benzenesulfonyl)-4-benzyl-1-methyl-2-phenylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(S(=O)(=O)c2ccccc2)C(Cc2ccccc2)CN(C)[C@@H]1c1ccccc1
InChIInChI=1S/C26H27NO4S/c1-27-19-22(18-20-12-6-3-7-13-20)26(25(28)31-2,24(27)21-14-8-4-9-15-21)32(29,30)23-16-10-5-11-17-23/h3-17,22,24H,18-19H2,1-2H3/t22?,24-,26+/m1/s1
InChIKeyFYJSDKMKEJYQHQ-JSEKMOOESA-N
XLogP3.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-(benzenesulfonyl)-4-benzyl-1-methyl-2-phenylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (2R,3S)-3-(benzenesulfonyl)-4-benzyl-1-methyl-2-phenylpyrrolidine-3-carboxylate (CID 135001336) is methyl (2R,3S)-3-(benzenesulfonyl)-4-benzyl-1-methyl-2-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-(benzenesulfonyl)-4-benzyl-1-methyl-2-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-(benzenesulfonyl)-4-benzyl-1-methyl-2-phenylpyrrolidine-3-carboxylate is COC(=O)[C@]1(S(=O)(=O)c2ccccc2)C(Cc2ccccc2)CN(C)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (2R,3S)-3-(benzenesulfonyl)-4-benzyl-1-methyl-2-phenylpyrrolidine-3-carboxylate?
The InChIKey is FYJSDKMKEJYQHQ-JSEKMOOESA-N. The full InChI is InChI=1S/C26H27NO4S/c1-27-19-22(18-20-12-6-3-7-13-20)26(25(28)31-2,24(27)21-14-8-4-9-15-21)32(29,30)23-16-10-5-11-17-23/h3-17,22,24H,18-19H2,1-2H3/t22?,24-,26+/m1/s1.
What are the key properties of methyl (2R,3S)-3-(benzenesulfonyl)-4-benzyl-1-methyl-2-phenylpyrrolidine-3-carboxylate?
methyl (2R,3S)-3-(benzenesulfonyl)-4-benzyl-1-methyl-2-phenylpyrrolidine-3-carboxylate has a molecular weight of 449.57 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-(benzenesulfonyl)-4-benzyl-1-methyl-2-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 135001336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).