ethyl (2S,3S,4S)-2,5,5-trimethyl-1-[(1S)-1-phenylethyl]-4-phenylsulfanylpyrrolidine-3-carboxylate

C24H31NO2S — CID 11350031

IUPACethyl (2S,3S,4S)-2,5,5-trimethyl-1-[(1S)-1-phenylethyl]-4-phenylsulfanylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C)N([C@@H](C)c2ccccc2)C(C)(C)[C@H]1Sc1ccccc1
InChIInChI=1S/C24H31NO2S/c1-6-27-23(26)21-18(3)25(17(2)19-13-9-7-10-14-19)24(4,5)22(21)28-20-15-11-8-12-16-20/h7-18,21-22H,6H2,1-5H3/t17-,18-,21+,22-/m0/s1
InChIKeyYBNPBZDSHYEVNL-HXHBTQRASA-N
MW397.58 g/mol
LogP5.57
Rot. Bonds6

About ethyl (2S,3S,4S)-2,5,5-trimethyl-1-[(1S)-1-phenylethyl]-4-phenylsulfanylpyrrolidine-3-carboxylate

ethyl (2S,3S,4S)-2,5,5-trimethyl-1-[(1S)-1-phenylethyl]-4-phenylsulfanylpyrrolidine-3-carboxylate (PubChem CID 11350031) has the molecular formula C24H31NO2S and a molecular weight of 397.58 g/mol. Its IUPAC name is ethyl (2S,3S,4S)-2,5,5-trimethyl-1-[(1S)-1-phenylethyl]-4-phenylsulfanylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,4S)-2,5,5-trimethyl-1-[(1S)-1-phenylethyl]-4-phenylsulfanylpyrrolidine-3-carboxylate
PubChem CID11350031
Molecular FormulaC24H31NO2S
Molecular Weight397.58 g/mol
Exact Mass397.21
IUPAC Nameethyl (2S,3S,4S)-2,5,5-trimethyl-1-[(1S)-1-phenylethyl]-4-phenylsulfanylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C)N([C@@H](C)c2ccccc2)C(C)(C)[C@H]1Sc1ccccc1
InChIInChI=1S/C24H31NO2S/c1-6-27-23(26)21-18(3)25(17(2)19-13-9-7-10-14-19)24(4,5)22(21)28-20-15-11-8-12-16-20/h7-18,21-22H,6H2,1-5H3/t17-,18-,21+,22-/m0/s1
InChIKeyYBNPBZDSHYEVNL-HXHBTQRASA-N
XLogP5.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.58
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (2S,3S,4S)-2,5,5-trimethyl-1-[(1S)-1-phenylethyl]-4-phenylsulfanylpyrrolidine-3-carboxylate with MolForge

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Related Compounds

2-(4-Methylphenyl)sulfanylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate
CID 171519859
2-(4-Methylphenyl)sulfinylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate
CID 175838054
2-Phenylsulfanylethyl 2-[1-[(3,4-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate
CID 175838059
2-Phenylsulfanylethyl 2-[1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate
CID 175838060
2-Phenylsulfanylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate
CID 175838079
methyl (2R,3R)-1-benzyl-2-cyclopropyl-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate
CID 101433442
ethyl (3S,4R)-4-[(E)-2-(benzenesulfonyl)ethenyl]-1-benzylpyrrolidine-3-carboxylate
CID 135023494
methyl (3S,4S)-1-benzyl-3-methyl-4-(phenylsulfanylmethyl)pyrrolidine-3-carboxylate
CID 135056060
ethyl (2S,3R,4S)-2,5,5-trimethyl-1-[(1S)-1-phenylethyl]-4-phenylsulfanylpyrrolidine-3-carboxylate
CID 101217250
Methyl 3-(dibenzylamino)-3-thiophen-2-ylpropanoate
CID 9947282
N-benzyl-4-(1-benzylthio-1-methylethyl)-3-methoxycarbonyl-2-methylene-4-butanelactam
CID 19378132
ethyl 3-[(3S,5S)-3-methyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]propanoate
CID 57198662

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4S)-2,5,5-trimethyl-1-[(1S)-1-phenylethyl]-4-phenylsulfanylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (2S,3S,4S)-2,5,5-trimethyl-1-[(1S)-1-phenylethyl]-4-phenylsulfanylpyrrolidine-3-carboxylate (CID 11350031) is ethyl (2S,3S,4S)-2,5,5-trimethyl-1-[(1S)-1-phenylethyl]-4-phenylsulfanylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (2S,3S,4S)-2,5,5-trimethyl-1-[(1S)-1-phenylethyl]-4-phenylsulfanylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (2S,3S,4S)-2,5,5-trimethyl-1-[(1S)-1-phenylethyl]-4-phenylsulfanylpyrrolidine-3-carboxylate is CCOC(=O)[C@@H]1[C@H](C)N([C@@H](C)c2ccccc2)C(C)(C)[C@H]1Sc1ccccc1.
What is the InChIKey of ethyl (2S,3S,4S)-2,5,5-trimethyl-1-[(1S)-1-phenylethyl]-4-phenylsulfanylpyrrolidine-3-carboxylate?
The InChIKey is YBNPBZDSHYEVNL-HXHBTQRASA-N. The full InChI is InChI=1S/C24H31NO2S/c1-6-27-23(26)21-18(3)25(17(2)19-13-9-7-10-14-19)24(4,5)22(21)28-20-15-11-8-12-16-20/h7-18,21-22H,6H2,1-5H3/t17-,18-,21+,22-/m0/s1.
What are the key properties of ethyl (2S,3S,4S)-2,5,5-trimethyl-1-[(1S)-1-phenylethyl]-4-phenylsulfanylpyrrolidine-3-carboxylate?
ethyl (2S,3S,4S)-2,5,5-trimethyl-1-[(1S)-1-phenylethyl]-4-phenylsulfanylpyrrolidine-3-carboxylate has a molecular weight of 397.58 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,4S)-2,5,5-trimethyl-1-[(1S)-1-phenylethyl]-4-phenylsulfanylpyrrolidine-3-carboxylate is sourced from PubChem (CID 11350031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).