methyl 3-[[1-(2-aminoethyl)cyclopropyl]methylsulfonyl]propanoate

C10H19NO4S — CID 65492432

IUPACmethyl 3-[[1-(2-aminoethyl)cyclopropyl]methylsulfonyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)CC1(CCN)CC1
InChIInChI=1S/C10H19NO4S/c1-15-9(12)2-7-16(13,14)8-10(3-4-10)5-6-11/h2-8,11H2,1H3
InChIKeyVTKJGKZYANXXQQ-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.09
Rot. Bonds7

About methyl 3-[[1-(2-aminoethyl)cyclopropyl]methylsulfonyl]propanoate

methyl 3-[[1-(2-aminoethyl)cyclopropyl]methylsulfonyl]propanoate (PubChem CID 65492432) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is methyl 3-[[1-(2-aminoethyl)cyclopropyl]methylsulfonyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[1-(2-aminoethyl)cyclopropyl]methylsulfonyl]propanoate
PubChem CID65492432
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Namemethyl 3-[[1-(2-aminoethyl)cyclopropyl]methylsulfonyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)CC1(CCN)CC1
InChIInChI=1S/C10H19NO4S/c1-15-9(12)2-7-16(13,14)8-10(3-4-10)5-6-11/h2-8,11H2,1H3
InChIKeyVTKJGKZYANXXQQ-UHFFFAOYSA-N
XLogP0.09
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(2-aminoethyl)cyclopropyl]methylsulfonyl]propanoate?
The IUPAC name of methyl 3-[[1-(2-aminoethyl)cyclopropyl]methylsulfonyl]propanoate (CID 65492432) is methyl 3-[[1-(2-aminoethyl)cyclopropyl]methylsulfonyl]propanoate.
What is the SMILES notation for methyl 3-[[1-(2-aminoethyl)cyclopropyl]methylsulfonyl]propanoate?
The canonical SMILES for methyl 3-[[1-(2-aminoethyl)cyclopropyl]methylsulfonyl]propanoate is COC(=O)CCS(=O)(=O)CC1(CCN)CC1.
What is the InChIKey of methyl 3-[[1-(2-aminoethyl)cyclopropyl]methylsulfonyl]propanoate?
The InChIKey is VTKJGKZYANXXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-15-9(12)2-7-16(13,14)8-10(3-4-10)5-6-11/h2-8,11H2,1H3.
What are the key properties of methyl 3-[[1-(2-aminoethyl)cyclopropyl]methylsulfonyl]propanoate?
methyl 3-[[1-(2-aminoethyl)cyclopropyl]methylsulfonyl]propanoate has a molecular weight of 249.33 g/mol, XLogP of 0.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(2-aminoethyl)cyclopropyl]methylsulfonyl]propanoate is sourced from PubChem (CID 65492432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).