methyl (2S)-3-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoate

C14H17NO4S — CID 168707735

IUPACmethyl (2S)-3-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)N1CC(S)CC1=O
InChIInChI=1S/C14H17NO4S/c1-19-14(18)12(15-8-11(20)7-13(15)17)6-9-2-4-10(16)5-3-9/h2-5,11-12,16,20H,6-8H2,1H3/t11?,12-/m0/s1
InChIKeyFCRGBLLUUUCSRG-KIYNQFGBSA-N
MW295.36 g/mol
LogP1.01
Rot. Bonds4

About methyl (2S)-3-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoate

methyl (2S)-3-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoate (PubChem CID 168707735) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is methyl (2S)-3-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoate
PubChem CID168707735
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Namemethyl (2S)-3-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)N1CC(S)CC1=O
InChIInChI=1S/C14H17NO4S/c1-19-14(18)12(15-8-11(20)7-13(15)17)6-9-2-4-10(16)5-3-9/h2-5,11-12,16,20H,6-8H2,1H3/t11?,12-/m0/s1
InChIKeyFCRGBLLUUUCSRG-KIYNQFGBSA-N
XLogP1.01
TPSA66.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690228
(2S)-3-(4-hydroxyphenyl)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168692841
methyl (2R)-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate
CID 7086124
methyl (2R)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoate
CID 168503334
methyl (2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoate
CID 168674837
(2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoic acid
CID 168666168
2-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)acetic acid
CID 168707779
tert-butyl (2R)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)butanoate
CID 168707725
methyl 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)propanoate
CID 4663260
dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate
CID 54350942
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
1-(1-hydroxy-3-phenylpropan-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168707836

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoate?
The IUPAC name of methyl (2S)-3-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoate (CID 168707735) is methyl (2S)-3-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoate.
What is the SMILES notation for methyl (2S)-3-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoate?
The canonical SMILES for methyl (2S)-3-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoate is COC(=O)[C@H](Cc1ccc(O)cc1)N1CC(S)CC1=O.
What is the InChIKey of methyl (2S)-3-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoate?
The InChIKey is FCRGBLLUUUCSRG-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-19-14(18)12(15-8-11(20)7-13(15)17)6-9-2-4-10(16)5-3-9/h2-5,11-12,16,20H,6-8H2,1H3/t11?,12-/m0/s1.
What are the key properties of methyl (2S)-3-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoate?
methyl (2S)-3-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoate has a molecular weight of 295.36 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoate is sourced from PubChem (CID 168707735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).