methyl 2-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylpropanoate

C10H20N2O4S — CID 103976029

IUPACmethyl 2-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylpropanoate
SMILESCOC(=O)C(C)S(=O)(=O)N1CCC(C(C)N)C1
InChIInChI=1S/C10H20N2O4S/c1-7(11)9-4-5-12(6-9)17(14,15)8(2)10(13)16-3/h7-9H,4-6,11H2,1-3H3
InChIKeyXYVQOFJJNXPCHL-UHFFFAOYSA-N
MW264.35 g/mol
LogP-0.45
Rot. Bonds4

About methyl 2-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylpropanoate

methyl 2-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylpropanoate (PubChem CID 103976029) has the molecular formula C10H20N2O4S and a molecular weight of 264.35 g/mol. Its IUPAC name is methyl 2-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 2-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylpropanoate
PubChem CID103976029
Molecular FormulaC10H20N2O4S
Molecular Weight264.35 g/mol
Exact Mass264.11
IUPAC Namemethyl 2-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylpropanoate
SMILESCOC(=O)C(C)S(=O)(=O)N1CCC(C(C)N)C1
InChIInChI=1S/C10H20N2O4S/c1-7(11)9-4-5-12(6-9)17(14,15)8(2)10(13)16-3/h7-9H,4-6,11H2,1-3H3
InChIKeyXYVQOFJJNXPCHL-UHFFFAOYSA-N
XLogP-0.45
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylpropanoate?
The IUPAC name of methyl 2-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylpropanoate (CID 103976029) is methyl 2-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylpropanoate.
What is the SMILES notation for methyl 2-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylpropanoate?
The canonical SMILES for methyl 2-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylpropanoate is COC(=O)C(C)S(=O)(=O)N1CCC(C(C)N)C1.
What is the InChIKey of methyl 2-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylpropanoate?
The InChIKey is XYVQOFJJNXPCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4S/c1-7(11)9-4-5-12(6-9)17(14,15)8(2)10(13)16-3/h7-9H,4-6,11H2,1-3H3.
What are the key properties of methyl 2-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylpropanoate?
methyl 2-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylpropanoate has a molecular weight of 264.35 g/mol, XLogP of -0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylpropanoate is sourced from PubChem (CID 103976029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).