methyl (2S,3S,4S)-3-hydroxy-4-phenylsulfanyl-2-propylpyrrolidine-1-carboxylate

C15H21NO3S — CID 163183584

IUPACmethyl (2S,3S,4S)-3-hydroxy-4-phenylsulfanyl-2-propylpyrrolidine-1-carboxylate
SMILESCCC[C@H]1[C@H](O)[C@@H](Sc2ccccc2)CN1C(=O)OC
InChIInChI=1S/C15H21NO3S/c1-3-7-12-14(17)13(10-16(12)15(18)19-2)20-11-8-5-4-6-9-11/h4-6,8-9,12-14,17H,3,7,10H2,1-2H3/t12-,13-,14-/m0/s1
InChIKeySSWKNOIXSNDDNY-IHRRRGAJSA-N
MW295.40 g/mol
LogP2.76
Rot. Bonds4

About methyl (2S,3S,4S)-3-hydroxy-4-phenylsulfanyl-2-propylpyrrolidine-1-carboxylate

methyl (2S,3S,4S)-3-hydroxy-4-phenylsulfanyl-2-propylpyrrolidine-1-carboxylate (PubChem CID 163183584) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is methyl (2S,3S,4S)-3-hydroxy-4-phenylsulfanyl-2-propylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S)-3-hydroxy-4-phenylsulfanyl-2-propylpyrrolidine-1-carboxylate
PubChem CID163183584
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Namemethyl (2S,3S,4S)-3-hydroxy-4-phenylsulfanyl-2-propylpyrrolidine-1-carboxylate
SMILESCCC[C@H]1[C@H](O)[C@@H](Sc2ccccc2)CN1C(=O)OC
InChIInChI=1S/C15H21NO3S/c1-3-7-12-14(17)13(10-16(12)15(18)19-2)20-11-8-5-4-6-9-11/h4-6,8-9,12-14,17H,3,7,10H2,1-2H3/t12-,13-,14-/m0/s1
InChIKeySSWKNOIXSNDDNY-IHRRRGAJSA-N
XLogP2.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 2-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 174643878
tert-butyl (2S)-2-[3-(benzenesulfonyl)-2-hydroxybut-3-enyl]pyrrolidine-1-carboxylate
CID 16744456
methyl (2S,3R,5R)-3-acetyloxy-2-(acetyloxymethyl)-5-phenylsulfanylpyrrolidine-1-carboxylate
CID 162413480
2-(4-Fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone
CID 55131919
3-(4-Fluorophenyl)sulfanyl-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 61408951
2-(2-Fluorophenyl)sulfanyl-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61408997
3-(2-Fluorophenyl)sulfanyl-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 61409229
2-(4-Fluorophenyl)sulfanyl-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61409310
3-(2-Fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62918300
3-(4-Fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62918462
2-(2-Fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone
CID 62918795
1-[2-[(Dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(2-fluorophenyl)sulfanylethanone
CID 66052957

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S)-3-hydroxy-4-phenylsulfanyl-2-propylpyrrolidine-1-carboxylate?
The IUPAC name of methyl (2S,3S,4S)-3-hydroxy-4-phenylsulfanyl-2-propylpyrrolidine-1-carboxylate (CID 163183584) is methyl (2S,3S,4S)-3-hydroxy-4-phenylsulfanyl-2-propylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S)-3-hydroxy-4-phenylsulfanyl-2-propylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2S,3S,4S)-3-hydroxy-4-phenylsulfanyl-2-propylpyrrolidine-1-carboxylate is CCC[C@H]1[C@H](O)[C@@H](Sc2ccccc2)CN1C(=O)OC.
What is the InChIKey of methyl (2S,3S,4S)-3-hydroxy-4-phenylsulfanyl-2-propylpyrrolidine-1-carboxylate?
The InChIKey is SSWKNOIXSNDDNY-IHRRRGAJSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-3-7-12-14(17)13(10-16(12)15(18)19-2)20-11-8-5-4-6-9-11/h4-6,8-9,12-14,17H,3,7,10H2,1-2H3/t12-,13-,14-/m0/s1.
What are the key properties of methyl (2S,3S,4S)-3-hydroxy-4-phenylsulfanyl-2-propylpyrrolidine-1-carboxylate?
methyl (2S,3S,4S)-3-hydroxy-4-phenylsulfanyl-2-propylpyrrolidine-1-carboxylate has a molecular weight of 295.40 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S)-3-hydroxy-4-phenylsulfanyl-2-propylpyrrolidine-1-carboxylate is sourced from PubChem (CID 163183584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).