3-[1-(2-propan-2-yloxyethylcarbamoyl)pyrrolidin-3-yl]propanoic acid

C13H24N2O4 — CID 104763771

IUPAC3-[1-(2-propan-2-yloxyethylcarbamoyl)pyrrolidin-3-yl]propanoic acid
SMILESCC(C)OCCNC(=O)N1CCC(CCC(=O)O)C1
InChIInChI=1S/C13H24N2O4/c1-10(2)19-8-6-14-13(18)15-7-5-11(9-15)3-4-12(16)17/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyLTKYACNREQWWNQ-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.31
Rot. Bonds7

About 3-[1-(2-propan-2-yloxyethylcarbamoyl)pyrrolidin-3-yl]propanoic acid

3-[1-(2-propan-2-yloxyethylcarbamoyl)pyrrolidin-3-yl]propanoic acid (PubChem CID 104763771) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 3-[1-(2-propan-2-yloxyethylcarbamoyl)pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-propan-2-yloxyethylcarbamoyl)pyrrolidin-3-yl]propanoic acid
PubChem CID104763771
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name3-[1-(2-propan-2-yloxyethylcarbamoyl)pyrrolidin-3-yl]propanoic acid
SMILESCC(C)OCCNC(=O)N1CCC(CCC(=O)O)C1
InChIInChI=1S/C13H24N2O4/c1-10(2)19-8-6-14-13(18)15-7-5-11(9-15)3-4-12(16)17/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyLTKYACNREQWWNQ-UHFFFAOYSA-N
XLogP1.31
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-propan-2-yloxyethylcarbamoyl)piperidine-4-carboxylic acid
CID 113450641
4-methyl-N-(2-propan-2-yloxyethyl)piperidine-1-carboxamide
CID 104578083
3-[1-(4-methylsulfanylbutylcarbamoyl)pyrrolidin-3-yl]propanoic acid
CID 113488067
3-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 114799133
3-[1-(propylcarbamoyl)piperidin-3-yl]propanoic acid
CID 55135166
2-[2-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]ethoxy]acetic acid
CID 114799147
3-[1-[2-(cyclopenten-1-yl)ethylcarbamoyl]pyrrolidin-3-yl]propanoic acid
CID 106178480
4-[[4-(3-methylbutyl)piperidine-1-carbonyl]amino]butanoic acid
CID 122022214
3-[1-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]piperidin-4-yl]propanoic acid
CID 62215903
7-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]heptanoic acid
CID 114799037
3-[1-[[3-(methylamino)-3-oxopropyl]carbamoyl]piperidin-4-yl]propanoic acid
CID 62211698
3-[1-(4-methoxypentanoyl)pyrrolidin-3-yl]propanoic acid
CID 113382138

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-propan-2-yloxyethylcarbamoyl)pyrrolidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-(2-propan-2-yloxyethylcarbamoyl)pyrrolidin-3-yl]propanoic acid (CID 104763771) is 3-[1-(2-propan-2-yloxyethylcarbamoyl)pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-propan-2-yloxyethylcarbamoyl)pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-propan-2-yloxyethylcarbamoyl)pyrrolidin-3-yl]propanoic acid is CC(C)OCCNC(=O)N1CCC(CCC(=O)O)C1.
What is the InChIKey of 3-[1-(2-propan-2-yloxyethylcarbamoyl)pyrrolidin-3-yl]propanoic acid?
The InChIKey is LTKYACNREQWWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-10(2)19-8-6-14-13(18)15-7-5-11(9-15)3-4-12(16)17/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 3-[1-(2-propan-2-yloxyethylcarbamoyl)pyrrolidin-3-yl]propanoic acid?
3-[1-(2-propan-2-yloxyethylcarbamoyl)pyrrolidin-3-yl]propanoic acid has a molecular weight of 272.34 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-propan-2-yloxyethylcarbamoyl)pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 104763771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).