methyl 2-[1-[3-(propylamino)propylsulfonylmethyl]cyclopropyl]acetate

C13H25NO4S — CID 107778220

IUPACmethyl 2-[1-[3-(propylamino)propylsulfonylmethyl]cyclopropyl]acetate
SMILESCCCNCCCS(=O)(=O)CC1(CC(=O)OC)CC1
InChIInChI=1S/C13H25NO4S/c1-3-7-14-8-4-9-19(16,17)11-13(5-6-13)10-12(15)18-2/h14H,3-11H2,1-2H3
InChIKeyHMVCHOCUZRJJNO-UHFFFAOYSA-N
MW291.41 g/mol
LogP1.13
Rot. Bonds10

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

methyl 2-[1-[3-(propylamino)propylsulfonylmethyl]cyclopropyl]acetate (PubChem CID 107778220) has the molecular formula C13H25NO4S and a molecular weight of 291.41 g/mol. Its IUPAC name is methyl 2-[1-[3-(propylamino)propylsulfonylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[3-(propylamino)propylsulfonylmethyl]cyclopropyl]acetate
PubChem CID107778220
Molecular FormulaC13H25NO4S
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC Namemethyl 2-[1-[3-(propylamino)propylsulfonylmethyl]cyclopropyl]acetate
SMILESCCCNCCCS(=O)(=O)CC1(CC(=O)OC)CC1
InChIInChI=1S/C13H25NO4S/c1-3-7-14-8-4-9-19(16,17)11-13(5-6-13)10-12(15)18-2/h14H,3-11H2,1-2H3
InChIKeyHMVCHOCUZRJJNO-UHFFFAOYSA-N
XLogP1.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[3-(propylamino)propylsulfonylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[3-(propylamino)propylsulfonylmethyl]cyclopropyl]acetate (CID 107778220) is methyl 2-[1-[3-(propylamino)propylsulfonylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[3-(propylamino)propylsulfonylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[3-(propylamino)propylsulfonylmethyl]cyclopropyl]acetate is CCCNCCCS(=O)(=O)CC1(CC(=O)OC)CC1.
What is the InChIKey of methyl 2-[1-[3-(propylamino)propylsulfonylmethyl]cyclopropyl]acetate?
The InChIKey is HMVCHOCUZRJJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4S/c1-3-7-14-8-4-9-19(16,17)11-13(5-6-13)10-12(15)18-2/h14H,3-11H2,1-2H3.
What are the key properties of methyl 2-[1-[3-(propylamino)propylsulfonylmethyl]cyclopropyl]acetate?
methyl 2-[1-[3-(propylamino)propylsulfonylmethyl]cyclopropyl]acetate has a molecular weight of 291.41 g/mol, XLogP of 1.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[3-(propylamino)propylsulfonylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107778220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).