1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxylic acid

C15H17NO6 — CID 168690228

IUPAC1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)N1CC(C(=O)O)CC1=O
InChIInChI=1S/C15H17NO6/c1-22-15(21)12(6-9-2-4-11(17)5-3-9)16-8-10(14(19)20)7-13(16)18/h2-5,10,12,17H,6-8H2,1H3,(H,19,20)/t10?,12-/m0/s1
InChIKeyKLAASSBJCGCPRZ-KFJBMODSSA-N
MW307.30 g/mol
LogP0.41
Rot. Bonds5

About 1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxylic acid

1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168690228) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is 1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168690228
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Name1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)N1CC(C(=O)O)CC1=O
InChIInChI=1S/C15H17NO6/c1-22-15(21)12(6-9-2-4-11(17)5-3-9)16-8-10(14(19)20)7-13(16)18/h2-5,10,12,17H,6-8H2,1H3,(H,19,20)/t10?,12-/m0/s1
InChIKeyKLAASSBJCGCPRZ-KFJBMODSSA-N
XLogP0.41
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

methyl (2S)-3-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoate
CID 168707735
(2S)-3-(4-hydroxyphenyl)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168692841
methyl (2R)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoate
CID 168503334
1-(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690223
methyl (2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoate
CID 168674837
1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690179
methyl (2R)-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate
CID 7086124
(3R)-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-4-methoxy-4-oxobutanoic acid
CID 168695754
methyl (2R)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-(4-hydroxyphenyl)acetate
CID 168695756
(2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid
CID 168695921
(2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoic acid
CID 168666168
methyl 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)propanoate
CID 4663260

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxylic acid (CID 168690228) is 1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxylic acid is COC(=O)[C@H](Cc1ccc(O)cc1)N1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is KLAASSBJCGCPRZ-KFJBMODSSA-N. The full InChI is InChI=1S/C15H17NO6/c1-22-15(21)12(6-9-2-4-11(17)5-3-9)16-8-10(14(19)20)7-13(16)18/h2-5,10,12,17H,6-8H2,1H3,(H,19,20)/t10?,12-/m0/s1.
What are the key properties of 1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxylic acid?
1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 307.30 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168690228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).