methyl (3S,4S)-1-benzyl-3-methyl-4-(phenylsulfanylmethyl)pyrrolidine-3-carboxylate

C21H25NO2S — CID 135056060

IUPACmethyl (3S,4S)-1-benzyl-3-methyl-4-(phenylsulfanylmethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(C)CN(Cc2ccccc2)C[C@H]1CSc1ccccc1
InChIInChI=1S/C21H25NO2S/c1-21(20(23)24-2)16-22(13-17-9-5-3-6-10-17)14-18(21)15-25-19-11-7-4-8-12-19/h3-12,18H,13-16H2,1-2H3/t18-,21+/m0/s1
InChIKeyMDKXHYNNPGJTDS-GHTZIAJQSA-N
MW355.50 g/mol
LogP4.09
Rot. Bonds6

About methyl (3S,4S)-1-benzyl-3-methyl-4-(phenylsulfanylmethyl)pyrrolidine-3-carboxylate

methyl (3S,4S)-1-benzyl-3-methyl-4-(phenylsulfanylmethyl)pyrrolidine-3-carboxylate (PubChem CID 135056060) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is methyl (3S,4S)-1-benzyl-3-methyl-4-(phenylsulfanylmethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-1-benzyl-3-methyl-4-(phenylsulfanylmethyl)pyrrolidine-3-carboxylate
PubChem CID135056060
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Namemethyl (3S,4S)-1-benzyl-3-methyl-4-(phenylsulfanylmethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(C)CN(Cc2ccccc2)C[C@H]1CSc1ccccc1
InChIInChI=1S/C21H25NO2S/c1-21(20(23)24-2)16-22(13-17-9-5-3-6-10-17)14-18(21)15-25-19-11-7-4-8-12-19/h3-12,18H,13-16H2,1-2H3/t18-,21+/m0/s1
InChIKeyMDKXHYNNPGJTDS-GHTZIAJQSA-N
XLogP4.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-1-benzyl-3-methyl-4-(phenylsulfanylmethyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-1-benzyl-3-methyl-4-(phenylsulfanylmethyl)pyrrolidine-3-carboxylate (CID 135056060) is methyl (3S,4S)-1-benzyl-3-methyl-4-(phenylsulfanylmethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-1-benzyl-3-methyl-4-(phenylsulfanylmethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-1-benzyl-3-methyl-4-(phenylsulfanylmethyl)pyrrolidine-3-carboxylate is COC(=O)[C@]1(C)CN(Cc2ccccc2)C[C@H]1CSc1ccccc1.
What is the InChIKey of methyl (3S,4S)-1-benzyl-3-methyl-4-(phenylsulfanylmethyl)pyrrolidine-3-carboxylate?
The InChIKey is MDKXHYNNPGJTDS-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-21(20(23)24-2)16-22(13-17-9-5-3-6-10-17)14-18(21)15-25-19-11-7-4-8-12-19/h3-12,18H,13-16H2,1-2H3/t18-,21+/m0/s1.
What are the key properties of methyl (3S,4S)-1-benzyl-3-methyl-4-(phenylsulfanylmethyl)pyrrolidine-3-carboxylate?
methyl (3S,4S)-1-benzyl-3-methyl-4-(phenylsulfanylmethyl)pyrrolidine-3-carboxylate has a molecular weight of 355.50 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-1-benzyl-3-methyl-4-(phenylsulfanylmethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 135056060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).