3-amino-1-(2,2-diethoxyethyl)pyrrolidine-3-carboxylic acid

C11H22N2O4 — CID 107324566

IUPAC3-amino-1-(2,2-diethoxyethyl)pyrrolidine-3-carboxylic acid
SMILESCCOC(CN1CCC(N)(C(=O)O)C1)OCC
InChIInChI=1S/C11H22N2O4/c1-3-16-9(17-4-2)7-13-6-5-11(12,8-13)10(14)15/h9H,3-8,12H2,1-2H3,(H,14,15)
InChIKeyHVAWVSYXJVGWPW-UHFFFAOYSA-N
MW246.31 g/mol
LogP-0.13
Rot. Bonds7

About 3-amino-1-(2,2-diethoxyethyl)pyrrolidine-3-carboxylic acid

3-amino-1-(2,2-diethoxyethyl)pyrrolidine-3-carboxylic acid (PubChem CID 107324566) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-amino-1-(2,2-diethoxyethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-(2,2-diethoxyethyl)pyrrolidine-3-carboxylic acid
PubChem CID107324566
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Name3-amino-1-(2,2-diethoxyethyl)pyrrolidine-3-carboxylic acid
SMILESCCOC(CN1CCC(N)(C(=O)O)C1)OCC
InChIInChI=1S/C11H22N2O4/c1-3-16-9(17-4-2)7-13-6-5-11(12,8-13)10(14)15/h9H,3-8,12H2,1-2H3,(H,14,15)
InChIKeyHVAWVSYXJVGWPW-UHFFFAOYSA-N
XLogP-0.13
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-(3,3-diethoxypropyl)pyrrolidine-3-carboxylic acid
CID 107324313
3-amino-1-(3-amino-2-methyl-3-oxopropyl)pyrrolidine-3-carboxylic acid
CID 107324385
3-amino-1-octylpyrrolidine-3-carboxylic acid
CID 107321089
3-amino-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 107324696
3-amino-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 107324984
3-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 107324268
3-amino-1-(3-hydroxy-3-methylbutyl)pyrrolidine-3-carboxylic acid
CID 107324778
3-amino-1-(3-ethylsulfanylpropyl)pyrrolidine-3-carboxylic acid
CID 107320794
1-(2,2-diethoxyethyl)-4-ethyl-4-methylpiperidine
CID 63619222
3-amino-1-(3-fluoropropyl)pyrrolidine-3-carboxylic acid
CID 107324864
3-amino-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321188
3-amino-1-(4-cyanobutyl)pyrrolidine-3-carboxylic acid
CID 107324753

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2,2-diethoxyethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-(2,2-diethoxyethyl)pyrrolidine-3-carboxylic acid (CID 107324566) is 3-amino-1-(2,2-diethoxyethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-(2,2-diethoxyethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-(2,2-diethoxyethyl)pyrrolidine-3-carboxylic acid is CCOC(CN1CCC(N)(C(=O)O)C1)OCC.
What is the InChIKey of 3-amino-1-(2,2-diethoxyethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is HVAWVSYXJVGWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-3-16-9(17-4-2)7-13-6-5-11(12,8-13)10(14)15/h9H,3-8,12H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-1-(2,2-diethoxyethyl)pyrrolidine-3-carboxylic acid?
3-amino-1-(2,2-diethoxyethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 246.31 g/mol, XLogP of -0.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2,2-diethoxyethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107324566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).