3-[2-(3-methoxy-3-oxopropyl)-1-methyl-5-oxopyrrolidin-2-yl]propanoic acid

C12H19NO5 — CID 20614644

IUPAC3-[2-(3-methoxy-3-oxopropyl)-1-methyl-5-oxopyrrolidin-2-yl]propanoic acid
SMILESCOC(=O)CCC1(CCC(=O)O)CCC(=O)N1C
InChIInChI=1S/C12H19NO5/c1-13-9(14)3-6-12(13,7-4-10(15)16)8-5-11(17)18-2/h3-8H2,1-2H3,(H,15,16)
InChIKeyQSQRSSYXUBREBG-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.80
Rot. Bonds6

About 3-[2-(3-methoxy-3-oxopropyl)-1-methyl-5-oxopyrrolidin-2-yl]propanoic acid

3-[2-(3-methoxy-3-oxopropyl)-1-methyl-5-oxopyrrolidin-2-yl]propanoic acid (PubChem CID 20614644) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-[2-(3-methoxy-3-oxopropyl)-1-methyl-5-oxopyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(3-methoxy-3-oxopropyl)-1-methyl-5-oxopyrrolidin-2-yl]propanoic acid
PubChem CID20614644
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name3-[2-(3-methoxy-3-oxopropyl)-1-methyl-5-oxopyrrolidin-2-yl]propanoic acid
SMILESCOC(=O)CCC1(CCC(=O)O)CCC(=O)N1C
InChIInChI=1S/C12H19NO5/c1-13-9(14)3-6-12(13,7-4-10(15)16)8-5-11(17)18-2/h3-8H2,1-2H3,(H,15,16)
InChIKeyQSQRSSYXUBREBG-UHFFFAOYSA-N
XLogP0.80
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(Tert-butoxycarbonyl)-5-azaspiro[3.4]octane-2-carboxylic acid
CID 56962184
3-[(2S)-1-[(tert-butoxy)carbonyl]-2-methylpyrrolidin-2-yl]propanoic acid
CID 137951746
Methyl 2-(3-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate
CID 102021667
3-[(2S)-2-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]propanoic acid
CID 165906440
Methyl 2-(3-hydroxypropyl)-5-oxo-2-pyrrolidinepropanoate
CID 588463
5-Oxo-2,2-pyrrolidinedipropanoic acid monomethyl ester
CID 13646943
3-[2-(2-Methoxy-2-oxoethyl)-1-methyl-5-oxopyrrolidin-2-yl]propanoic acid
CID 20614645
Methyl 3-[2-(3-methoxy-3-oxopropyl)-1-methyl-5-oxopyrrolidin-2-yl]propanoate
CID 20614727
Methyl 3-[2-(2-methoxy-2-oxoethyl)-1-methyl-5-oxopyrrolidin-2-yl]propanoate
CID 20614728
methyl (3S,5S)-5-(2-hydroxyethyl)-5-methyl-1-(2-methylpropanoyl)pyrrolidine-3-carboxylate
CID 71154542
3-(1-Methoxycarbonylpyrrolidin-2-yl)propanoic acid
CID 83700179
(2S)-2-tert-butyl-2-(3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylic acid
CID 117927733

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methoxy-3-oxopropyl)-1-methyl-5-oxopyrrolidin-2-yl]propanoic acid?
The IUPAC name of 3-[2-(3-methoxy-3-oxopropyl)-1-methyl-5-oxopyrrolidin-2-yl]propanoic acid (CID 20614644) is 3-[2-(3-methoxy-3-oxopropyl)-1-methyl-5-oxopyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[2-(3-methoxy-3-oxopropyl)-1-methyl-5-oxopyrrolidin-2-yl]propanoic acid?
The canonical SMILES for 3-[2-(3-methoxy-3-oxopropyl)-1-methyl-5-oxopyrrolidin-2-yl]propanoic acid is COC(=O)CCC1(CCC(=O)O)CCC(=O)N1C.
What is the InChIKey of 3-[2-(3-methoxy-3-oxopropyl)-1-methyl-5-oxopyrrolidin-2-yl]propanoic acid?
The InChIKey is QSQRSSYXUBREBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-13-9(14)3-6-12(13,7-4-10(15)16)8-5-11(17)18-2/h3-8H2,1-2H3,(H,15,16).
What are the key properties of 3-[2-(3-methoxy-3-oxopropyl)-1-methyl-5-oxopyrrolidin-2-yl]propanoic acid?
3-[2-(3-methoxy-3-oxopropyl)-1-methyl-5-oxopyrrolidin-2-yl]propanoic acid has a molecular weight of 257.29 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methoxy-3-oxopropyl)-1-methyl-5-oxopyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 20614644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).