methyl 2-[1-[3-(methylamino)butylsulfonylmethyl]cyclopropyl]acetate

C12H23NO4S — CID 107778185

IUPACmethyl 2-[1-[3-(methylamino)butylsulfonylmethyl]cyclopropyl]acetate
SMILESCNC(C)CCS(=O)(=O)CC1(CC(=O)OC)CC1
InChIInChI=1S/C12H23NO4S/c1-10(13-2)4-7-18(15,16)9-12(5-6-12)8-11(14)17-3/h10,13H,4-9H2,1-3H3
InChIKeyZRPBIPXRFAPORU-UHFFFAOYSA-N
MW277.39 g/mol
LogP0.74
Rot. Bonds8

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

methyl 2-[1-[3-(methylamino)butylsulfonylmethyl]cyclopropyl]acetate (PubChem CID 107778185) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is methyl 2-[1-[3-(methylamino)butylsulfonylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[3-(methylamino)butylsulfonylmethyl]cyclopropyl]acetate
PubChem CID107778185
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Namemethyl 2-[1-[3-(methylamino)butylsulfonylmethyl]cyclopropyl]acetate
SMILESCNC(C)CCS(=O)(=O)CC1(CC(=O)OC)CC1
InChIInChI=1S/C12H23NO4S/c1-10(13-2)4-7-18(15,16)9-12(5-6-12)8-11(14)17-3/h10,13H,4-9H2,1-3H3
InChIKeyZRPBIPXRFAPORU-UHFFFAOYSA-N
XLogP0.74
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 50.74
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-(methylamino)butylsulfonylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[3-(methylamino)butylsulfonylmethyl]cyclopropyl]acetate (CID 107778185) is methyl 2-[1-[3-(methylamino)butylsulfonylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[3-(methylamino)butylsulfonylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[3-(methylamino)butylsulfonylmethyl]cyclopropyl]acetate is CNC(C)CCS(=O)(=O)CC1(CC(=O)OC)CC1.
What is the InChIKey of methyl 2-[1-[3-(methylamino)butylsulfonylmethyl]cyclopropyl]acetate?
The InChIKey is ZRPBIPXRFAPORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-10(13-2)4-7-18(15,16)9-12(5-6-12)8-11(14)17-3/h10,13H,4-9H2,1-3H3.
What are the key properties of methyl 2-[1-[3-(methylamino)butylsulfonylmethyl]cyclopropyl]acetate?
methyl 2-[1-[3-(methylamino)butylsulfonylmethyl]cyclopropyl]acetate has a molecular weight of 277.39 g/mol, XLogP of 0.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[3-(methylamino)butylsulfonylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107778185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).