2-[3-amino-4-(1-methylsulfanylethoxy)pyrrolidin-1-yl]acetamide

C9H19N3O2S — CID 146536276

IUPAC2-[3-amino-4-(1-methylsulfanylethoxy)pyrrolidin-1-yl]acetamide
SMILESCSC(C)OC1CN(CC(N)=O)CC1N
InChIInChI=1S/C9H19N3O2S/c1-6(15-2)14-8-4-12(3-7(8)10)5-9(11)13/h6-8H,3-5,10H2,1-2H3,(H2,11,13)
InChIKeyZYUQXYMTWGGSLU-UHFFFAOYSA-N
MW233.34 g/mol
LogP-0.79
Rot. Bonds5

About 2-[3-amino-4-(1-methylsulfanylethoxy)pyrrolidin-1-yl]acetamide

2-[3-amino-4-(1-methylsulfanylethoxy)pyrrolidin-1-yl]acetamide (PubChem CID 146536276) has the molecular formula C9H19N3O2S and a molecular weight of 233.34 g/mol. Its IUPAC name is 2-[3-amino-4-(1-methylsulfanylethoxy)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-amino-4-(1-methylsulfanylethoxy)pyrrolidin-1-yl]acetamide
PubChem CID146536276
Molecular FormulaC9H19N3O2S
Molecular Weight233.34 g/mol
Exact Mass233.12
IUPAC Name2-[3-amino-4-(1-methylsulfanylethoxy)pyrrolidin-1-yl]acetamide
SMILESCSC(C)OC1CN(CC(N)=O)CC1N
InChIInChI=1S/C9H19N3O2S/c1-6(15-2)14-8-4-12(3-7(8)10)5-9(11)13/h6-8H,3-5,10H2,1-2H3,(H2,11,13)
InChIKeyZYUQXYMTWGGSLU-UHFFFAOYSA-N
XLogP-0.79
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 5-0.79
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-4-(1-methylsulfanylethoxy)pyrrolidin-1-yl]acetamide?
The IUPAC name of 2-[3-amino-4-(1-methylsulfanylethoxy)pyrrolidin-1-yl]acetamide (CID 146536276) is 2-[3-amino-4-(1-methylsulfanylethoxy)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for 2-[3-amino-4-(1-methylsulfanylethoxy)pyrrolidin-1-yl]acetamide?
The canonical SMILES for 2-[3-amino-4-(1-methylsulfanylethoxy)pyrrolidin-1-yl]acetamide is CSC(C)OC1CN(CC(N)=O)CC1N.
What is the InChIKey of 2-[3-amino-4-(1-methylsulfanylethoxy)pyrrolidin-1-yl]acetamide?
The InChIKey is ZYUQXYMTWGGSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2S/c1-6(15-2)14-8-4-12(3-7(8)10)5-9(11)13/h6-8H,3-5,10H2,1-2H3,(H2,11,13).
What are the key properties of 2-[3-amino-4-(1-methylsulfanylethoxy)pyrrolidin-1-yl]acetamide?
2-[3-amino-4-(1-methylsulfanylethoxy)pyrrolidin-1-yl]acetamide has a molecular weight of 233.34 g/mol, XLogP of -0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-4-(1-methylsulfanylethoxy)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 146536276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).