(2S)-3-(4-hydroxyphenyl)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)propanoic acid

C15H17NO6 — CID 168692841

IUPAC(2S)-3-(4-hydroxyphenyl)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)propanoic acid
SMILESCOC(=O)C1CC(=O)N([C@@H](Cc2ccc(O)cc2)C(=O)O)C1
InChIInChI=1S/C15H17NO6/c1-22-15(21)10-7-13(18)16(8-10)12(14(19)20)6-9-2-4-11(17)5-3-9/h2-5,10,12,17H,6-8H2,1H3,(H,19,20)/t10?,12-/m0/s1
InChIKeyWJZUMOCTCJUFPH-KFJBMODSSA-N
MW307.30 g/mol
LogP0.41
Rot. Bonds5

About (2S)-3-(4-hydroxyphenyl)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)propanoic acid (PubChem CID 168692841) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)propanoic acid
PubChem CID168692841
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)propanoic acid
SMILESCOC(=O)C1CC(=O)N([C@@H](Cc2ccc(O)cc2)C(=O)O)C1
InChIInChI=1S/C15H17NO6/c1-22-15(21)10-7-13(18)16(8-10)12(14(19)20)6-9-2-4-11(17)5-3-9/h2-5,10,12,17H,6-8H2,1H3,(H,19,20)/t10?,12-/m0/s1
InChIKeyWJZUMOCTCJUFPH-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

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Related Compounds

1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690228
2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pentanedioic acid
CID 168692750
(2S)-3-cyclopropyl-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168692820
methyl (2S)-3-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoate
CID 168707735
(2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoic acid
CID 168666168
(2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid
CID 168695921
(2S)-3-cyclohexyl-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168692821
(2R)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-2-phenylacetic acid
CID 168692814
methyl 1-[4-(4-methoxyphenyl)butan-2-yl]-5-oxopyrrolidine-3-carboxylate
CID 168692566
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoic acid
CID 168658961
3-(4-chlorophenyl)-2-(4-hydroxy-2-oxopyrrolidin-1-yl)propanoic acid
CID 168701665
3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-3-phenylpropanoic acid
CID 168692745

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)propanoic acid (CID 168692841) is (2S)-3-(4-hydroxyphenyl)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)propanoic acid is COC(=O)C1CC(=O)N([C@@H](Cc2ccc(O)cc2)C(=O)O)C1.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)propanoic acid?
The InChIKey is WJZUMOCTCJUFPH-KFJBMODSSA-N. The full InChI is InChI=1S/C15H17NO6/c1-22-15(21)10-7-13(18)16(8-10)12(14(19)20)6-9-2-4-11(17)5-3-9/h2-5,10,12,17H,6-8H2,1H3,(H,19,20)/t10?,12-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)propanoic 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 (2S)-3-(4-hydroxyphenyl)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)propanoic acid is sourced from PubChem (CID 168692841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).