3-amino-1-(3-ethylsulfanylpropyl)pyrrolidine-3-carboxylic acid

C10H20N2O2S — CID 107320794

IUPAC3-amino-1-(3-ethylsulfanylpropyl)pyrrolidine-3-carboxylic acid
SMILESCCSCCCN1CCC(N)(C(=O)O)C1
InChIInChI=1S/C10H20N2O2S/c1-2-15-7-3-5-12-6-4-10(11,8-12)9(13)14/h2-8,11H2,1H3,(H,13,14)
InChIKeyBDTCCLKKBJQGHH-UHFFFAOYSA-N
MW232.35 g/mol
LogP0.62
Rot. Bonds6

About 3-amino-1-(3-ethylsulfanylpropyl)pyrrolidine-3-carboxylic acid

3-amino-1-(3-ethylsulfanylpropyl)pyrrolidine-3-carboxylic acid (PubChem CID 107320794) has the molecular formula C10H20N2O2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 3-amino-1-(3-ethylsulfanylpropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-(3-ethylsulfanylpropyl)pyrrolidine-3-carboxylic acid
PubChem CID107320794
Molecular FormulaC10H20N2O2S
Molecular Weight232.35 g/mol
Exact Mass232.12
IUPAC Name3-amino-1-(3-ethylsulfanylpropyl)pyrrolidine-3-carboxylic acid
SMILESCCSCCCN1CCC(N)(C(=O)O)C1
InChIInChI=1S/C10H20N2O2S/c1-2-15-7-3-5-12-6-4-10(11,8-12)9(13)14/h2-8,11H2,1H3,(H,13,14)
InChIKeyBDTCCLKKBJQGHH-UHFFFAOYSA-N
XLogP0.62
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-octylpyrrolidine-3-carboxylic acid
CID 107321089
3-amino-1-(3-fluoropropyl)pyrrolidine-3-carboxylic acid
CID 107324864
3-amino-1-butylpiperidine-3-carboxylic acid
CID 117011811
3-amino-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 107324696
3-amino-1-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxylic acid
CID 107324867
3-amino-1-(4-cyanobutyl)pyrrolidine-3-carboxylic acid
CID 107324753
4-amino-1-pentylpiperidine-4-carboxylic acid
CID 117011769
3-amino-1-(3-hydroxy-3-methylbutyl)pyrrolidine-3-carboxylic acid
CID 107324778
3-amino-1-(4-phenylbutyl)pyrrolidine-3-carboxylic acid
CID 107325026
3-amino-1-(3,3-diethoxypropyl)pyrrolidine-3-carboxylic acid
CID 107324313
3-amino-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 107324984
3-amino-1-(2,2-diethoxyethyl)pyrrolidine-3-carboxylic acid
CID 107324566

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-ethylsulfanylpropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-(3-ethylsulfanylpropyl)pyrrolidine-3-carboxylic acid (CID 107320794) is 3-amino-1-(3-ethylsulfanylpropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-(3-ethylsulfanylpropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-(3-ethylsulfanylpropyl)pyrrolidine-3-carboxylic acid is CCSCCCN1CCC(N)(C(=O)O)C1.
What is the InChIKey of 3-amino-1-(3-ethylsulfanylpropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BDTCCLKKBJQGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2S/c1-2-15-7-3-5-12-6-4-10(11,8-12)9(13)14/h2-8,11H2,1H3,(H,13,14).
What are the key properties of 3-amino-1-(3-ethylsulfanylpropyl)pyrrolidine-3-carboxylic acid?
3-amino-1-(3-ethylsulfanylpropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 232.35 g/mol, XLogP of 0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-ethylsulfanylpropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107320794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).