2-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)acetic acid

C12H13NO4S — CID 168707779

IUPAC2-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)acetic acid
SMILESO=C(O)C(c1ccc(O)cc1)N1CC(S)CC1=O
InChIInChI=1S/C12H13NO4S/c14-8-3-1-7(2-4-8)11(12(16)17)13-6-9(18)5-10(13)15/h1-4,9,11,14,18H,5-6H2,(H,16,17)
InChIKeyJUROWGJHLMEQRN-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.05
Rot. Bonds3

About 2-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)acetic acid

2-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)acetic acid (PubChem CID 168707779) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)acetic acid
PubChem CID168707779
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name2-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)acetic acid
SMILESO=C(O)C(c1ccc(O)cc1)N1CC(S)CC1=O
InChIInChI=1S/C12H13NO4S/c14-8-3-1-7(2-4-8)11(12(16)17)13-6-9(18)5-10(13)15/h1-4,9,11,14,18H,5-6H2,(H,16,17)
InChIKeyJUROWGJHLMEQRN-UHFFFAOYSA-N
XLogP1.05
TPSA77.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-(4-hydroxyphenyl)acetic acid
CID 168655742
1-[(4-bromophenyl)-carboxymethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690265
2-(4-chlorophenyl)-2-(4-hydroxy-2-oxopyrrolidin-1-yl)acetic acid
CID 168701618
(2R)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-phenylacetic acid
CID 168695895
2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-(4-methylphenyl)acetic acid
CID 168695788
methyl (2S)-3-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoate
CID 168707735
2-(4-amino-2-oxopyrrolidin-1-yl)-2-(4-methoxyphenyl)acetic acid
CID 168698845
2-(4-methylphenyl)-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)acetic acid
CID 168716602
2-(4-chlorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)acetic acid
CID 168713285
2-(4-fluorophenyl)-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)acetic acid
CID 168716614
methyl (2R)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-(4-hydroxyphenyl)acetate
CID 168695756
1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690179

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)acetic acid?
The IUPAC name of 2-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)acetic acid (CID 168707779) is 2-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)acetic acid.
What is the SMILES notation for 2-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)acetic acid?
The canonical SMILES for 2-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)acetic acid is O=C(O)C(c1ccc(O)cc1)N1CC(S)CC1=O.
What is the InChIKey of 2-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)acetic acid?
The InChIKey is JUROWGJHLMEQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c14-8-3-1-7(2-4-8)11(12(16)17)13-6-9(18)5-10(13)15/h1-4,9,11,14,18H,5-6H2,(H,16,17).
What are the key properties of 2-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)acetic acid?
2-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)acetic acid has a molecular weight of 267.31 g/mol, XLogP of 1.05, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)acetic acid is sourced from PubChem (CID 168707779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).