3-amino-1-(3,3-diethoxypropyl)pyrrolidine-3-carboxylic acid

C12H24N2O4 — CID 107324313

IUPAC3-amino-1-(3,3-diethoxypropyl)pyrrolidine-3-carboxylic acid
SMILESCCOC(CCN1CCC(N)(C(=O)O)C1)OCC
InChIInChI=1S/C12H24N2O4/c1-3-17-10(18-4-2)5-7-14-8-6-12(13,9-14)11(15)16/h10H,3-9,13H2,1-2H3,(H,15,16)
InChIKeyARMPDCHJGIIWTN-UHFFFAOYSA-N
MW260.33 g/mol
LogP0.26
Rot. Bonds8

About 3-amino-1-(3,3-diethoxypropyl)pyrrolidine-3-carboxylic acid

3-amino-1-(3,3-diethoxypropyl)pyrrolidine-3-carboxylic acid (PubChem CID 107324313) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-amino-1-(3,3-diethoxypropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-(3,3-diethoxypropyl)pyrrolidine-3-carboxylic acid
PubChem CID107324313
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name3-amino-1-(3,3-diethoxypropyl)pyrrolidine-3-carboxylic acid
SMILESCCOC(CCN1CCC(N)(C(=O)O)C1)OCC
InChIInChI=1S/C12H24N2O4/c1-3-17-10(18-4-2)5-7-14-8-6-12(13,9-14)11(15)16/h10H,3-9,13H2,1-2H3,(H,15,16)
InChIKeyARMPDCHJGIIWTN-UHFFFAOYSA-N
XLogP0.26
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 50.26
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-(2,2-diethoxyethyl)pyrrolidine-3-carboxylic acid
CID 107324566
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-(3-hydroxy-3-methylbutyl)pyrrolidine-3-carboxylic acid
CID 107324778
3-amino-1-(3-ethylsulfanylpropyl)pyrrolidine-3-carboxylic acid
CID 107320794
3-amino-1-(3-fluoropropyl)pyrrolidine-3-carboxylic acid
CID 107324864
3-amino-1-(4-cyanobutyl)pyrrolidine-3-carboxylic acid
CID 107324753
3-amino-1-butylpiperidine-3-carboxylic acid
CID 117011811
3-amino-1-(3-amino-2-methyl-3-oxopropyl)pyrrolidine-3-carboxylic acid
CID 107324385
3-amino-1-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxylic acid
CID 107324867
4-amino-1-pentylpiperidine-4-carboxylic acid
CID 117011769

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3,3-diethoxypropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-(3,3-diethoxypropyl)pyrrolidine-3-carboxylic acid (CID 107324313) is 3-amino-1-(3,3-diethoxypropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-(3,3-diethoxypropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-(3,3-diethoxypropyl)pyrrolidine-3-carboxylic acid is CCOC(CCN1CCC(N)(C(=O)O)C1)OCC.
What is the InChIKey of 3-amino-1-(3,3-diethoxypropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ARMPDCHJGIIWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-3-17-10(18-4-2)5-7-14-8-6-12(13,9-14)11(15)16/h10H,3-9,13H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-1-(3,3-diethoxypropyl)pyrrolidine-3-carboxylic acid?
3-amino-1-(3,3-diethoxypropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 260.33 g/mol, XLogP of 0.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3,3-diethoxypropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107324313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).