methyl 2-[1-[(2-amino-3,3-dimethylbutyl)sulfonylmethyl]cyclopropyl]acetate

C13H25NO4S — CID 107778273

IUPACmethyl 2-[1-[(2-amino-3,3-dimethylbutyl)sulfonylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)(=O)CC(N)C(C)(C)C)CC1
InChIInChI=1S/C13H25NO4S/c1-12(2,3)10(14)8-19(16,17)9-13(5-6-13)7-11(15)18-4/h10H,5-9,14H2,1-4H3
InChIKeyFPDWJIHEHGKYAD-UHFFFAOYSA-N
MW291.41 g/mol
LogP1.12
Rot. Bonds6

About methyl 2-[1-[(2-amino-3,3-dimethylbutyl)sulfonylmethyl]cyclopropyl]acetate

methyl 2-[1-[(2-amino-3,3-dimethylbutyl)sulfonylmethyl]cyclopropyl]acetate (PubChem CID 107778273) has the molecular formula C13H25NO4S and a molecular weight of 291.41 g/mol. Its IUPAC name is methyl 2-[1-[(2-amino-3,3-dimethylbutyl)sulfonylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(2-amino-3,3-dimethylbutyl)sulfonylmethyl]cyclopropyl]acetate
PubChem CID107778273
Molecular FormulaC13H25NO4S
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC Namemethyl 2-[1-[(2-amino-3,3-dimethylbutyl)sulfonylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)(=O)CC(N)C(C)(C)C)CC1
InChIInChI=1S/C13H25NO4S/c1-12(2,3)10(14)8-19(16,17)9-13(5-6-13)7-11(15)18-4/h10H,5-9,14H2,1-4H3
InChIKeyFPDWJIHEHGKYAD-UHFFFAOYSA-N
XLogP1.12
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[1-(2-ethylsulfonylethylsulfonylmethyl)cyclopropyl]acetate
CID 107776601
methyl 2-[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclopropyl]acetate
CID 107776669
methyl 2-[1-(propylsulfonylmethyl)cyclopropyl]acetate
CID 107776725
methyl 2-[1-[2-(methylamino)ethylsulfonylmethyl]cyclopropyl]acetate
CID 107778276
methyl 3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]butanoate
CID 107776563
methyl 2-[1-(4-aminobutan-2-ylsulfonylmethyl)cyclopropyl]acetate
CID 114000529
methyl 2-[1-[2-(propan-2-ylamino)ethylsulfonylmethyl]cyclopropyl]acetate
CID 114000474
methyl 2-[1-(3,3-diethoxypropylsulfonylmethyl)cyclopropyl]acetate
CID 107778650
methyl 2-[1-[[4-(aminomethyl)phenyl]methylsulfonylmethyl]cyclopropyl]acetate
CID 107778688
methyl 2-[1-[(3,5-dimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776733
methyl 2-[1-[(4-methoxyphenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776739
methyl 2-[1-[[2-(2-methoxyethylamino)-2-oxoethyl]sulfonylmethyl]cyclopropyl]acetate
CID 107776835

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2-amino-3,3-dimethylbutyl)sulfonylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(2-amino-3,3-dimethylbutyl)sulfonylmethyl]cyclopropyl]acetate (CID 107778273) is methyl 2-[1-[(2-amino-3,3-dimethylbutyl)sulfonylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(2-amino-3,3-dimethylbutyl)sulfonylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(2-amino-3,3-dimethylbutyl)sulfonylmethyl]cyclopropyl]acetate is COC(=O)CC1(CS(=O)(=O)CC(N)C(C)(C)C)CC1.
What is the InChIKey of methyl 2-[1-[(2-amino-3,3-dimethylbutyl)sulfonylmethyl]cyclopropyl]acetate?
The InChIKey is FPDWJIHEHGKYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4S/c1-12(2,3)10(14)8-19(16,17)9-13(5-6-13)7-11(15)18-4/h10H,5-9,14H2,1-4H3.
What are the key properties of methyl 2-[1-[(2-amino-3,3-dimethylbutyl)sulfonylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(2-amino-3,3-dimethylbutyl)sulfonylmethyl]cyclopropyl]acetate has a molecular weight of 291.41 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2-amino-3,3-dimethylbutyl)sulfonylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107778273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).