methyl 2-[1-(3-aminobutylsulfonylmethyl)cyclopropyl]acetate

C11H21NO4S — CID 107778208

IUPACmethyl 2-[1-(3-aminobutylsulfonylmethyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)(=O)CCC(C)N)CC1
InChIInChI=1S/C11H21NO4S/c1-9(12)3-6-17(14,15)8-11(4-5-11)7-10(13)16-2/h9H,3-8,12H2,1-2H3
InChIKeyGYTDEWNKMFPIFU-UHFFFAOYSA-N
MW263.36 g/mol
LogP0.48
Rot. Bonds7

About methyl 2-[1-(3-aminobutylsulfonylmethyl)cyclopropyl]acetate

methyl 2-[1-(3-aminobutylsulfonylmethyl)cyclopropyl]acetate (PubChem CID 107778208) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is methyl 2-[1-(3-aminobutylsulfonylmethyl)cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(3-aminobutylsulfonylmethyl)cyclopropyl]acetate
PubChem CID107778208
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Namemethyl 2-[1-(3-aminobutylsulfonylmethyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)(=O)CCC(C)N)CC1
InChIInChI=1S/C11H21NO4S/c1-9(12)3-6-17(14,15)8-11(4-5-11)7-10(13)16-2/h9H,3-8,12H2,1-2H3
InChIKeyGYTDEWNKMFPIFU-UHFFFAOYSA-N
XLogP0.48
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3-aminobutylsulfonylmethyl)cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-(3-aminobutylsulfonylmethyl)cyclopropyl]acetate (CID 107778208) is methyl 2-[1-(3-aminobutylsulfonylmethyl)cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-(3-aminobutylsulfonylmethyl)cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-(3-aminobutylsulfonylmethyl)cyclopropyl]acetate is COC(=O)CC1(CS(=O)(=O)CCC(C)N)CC1.
What is the InChIKey of methyl 2-[1-(3-aminobutylsulfonylmethyl)cyclopropyl]acetate?
The InChIKey is GYTDEWNKMFPIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-9(12)3-6-17(14,15)8-11(4-5-11)7-10(13)16-2/h9H,3-8,12H2,1-2H3.
What are the key properties of methyl 2-[1-(3-aminobutylsulfonylmethyl)cyclopropyl]acetate?
methyl 2-[1-(3-aminobutylsulfonylmethyl)cyclopropyl]acetate has a molecular weight of 263.36 g/mol, XLogP of 0.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3-aminobutylsulfonylmethyl)cyclopropyl]acetate is sourced from PubChem (CID 107778208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).