3-[1-(4-methoxypentanoyl)pyrrolidin-3-yl]propanoic acid

C13H23NO4 — CID 113382138

IUPAC3-[1-(4-methoxypentanoyl)pyrrolidin-3-yl]propanoic acid
SMILESCOC(C)CCC(=O)N1CCC(CCC(=O)O)C1
InChIInChI=1S/C13H23NO4/c1-10(18-2)3-5-12(15)14-8-7-11(9-14)4-6-13(16)17/h10-11H,3-9H2,1-2H3,(H,16,17)
InChIKeyBAQAWVOZFABLNS-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.51
Rot. Bonds7

About 3-[1-(4-methoxypentanoyl)pyrrolidin-3-yl]propanoic acid

3-[1-(4-methoxypentanoyl)pyrrolidin-3-yl]propanoic acid (PubChem CID 113382138) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-[1-(4-methoxypentanoyl)pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-methoxypentanoyl)pyrrolidin-3-yl]propanoic acid
PubChem CID113382138
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name3-[1-(4-methoxypentanoyl)pyrrolidin-3-yl]propanoic acid
SMILESCOC(C)CCC(=O)N1CCC(CCC(=O)O)C1
InChIInChI=1S/C13H23NO4/c1-10(18-2)3-5-12(15)14-8-7-11(9-14)4-6-13(16)17/h10-11H,3-9H2,1-2H3,(H,16,17)
InChIKeyBAQAWVOZFABLNS-UHFFFAOYSA-N
XLogP1.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3S)-1-[(tert-butoxy)carbonyl]pyrrolidin-3-yl]propanoic acid
CID 57346003
3-[(3R)-1-[(tert-butoxy)carbonyl]pyrrolidin-3-yl]propanoic acid
CID 59371312
3-{1-[(Tert-butoxy)carbonyl]pyrrolidin-3-yl}-2,2-dimethylpropanoic acid
CID 84078817
3-[4-Fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid
CID 105514231
3-Fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid
CID 105514233
2-Fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid
CID 105514234
2-Fluoro-2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid
CID 105520000
3-[(3S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid
CID 105531113
3-[(3R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid
CID 105531342
2-Fluoro-3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propanoic acid
CID 115051206
1-(Ethoxycarbonyl)-3-pyrrolidinepropanoic acid
CID 14989187
2-[1-[(2-Methylpropan-2-yl)oxycarbonyl]-3-(2-methylpropyl)-2-oxopyrrolidin-3-yl]acetic acid
CID 17894902

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxypentanoyl)pyrrolidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-(4-methoxypentanoyl)pyrrolidin-3-yl]propanoic acid (CID 113382138) is 3-[1-(4-methoxypentanoyl)pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-methoxypentanoyl)pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-methoxypentanoyl)pyrrolidin-3-yl]propanoic acid is COC(C)CCC(=O)N1CCC(CCC(=O)O)C1.
What is the InChIKey of 3-[1-(4-methoxypentanoyl)pyrrolidin-3-yl]propanoic acid?
The InChIKey is BAQAWVOZFABLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-10(18-2)3-5-12(15)14-8-7-11(9-14)4-6-13(16)17/h10-11H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[1-(4-methoxypentanoyl)pyrrolidin-3-yl]propanoic acid?
3-[1-(4-methoxypentanoyl)pyrrolidin-3-yl]propanoic acid has a molecular weight of 257.33 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxypentanoyl)pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 113382138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).