methyl 2-[1-[[4-(aminomethyl)phenyl]methylsulfonylmethyl]cyclopropyl]acetate

C15H21NO4S — CID 107778688

IUPACmethyl 2-[1-[[4-(aminomethyl)phenyl]methylsulfonylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)(=O)Cc2ccc(CN)cc2)CC1
InChIInChI=1S/C15H21NO4S/c1-20-14(17)8-15(6-7-15)11-21(18,19)10-13-4-2-12(9-16)3-5-13/h2-5H,6-11,16H2,1H3
InChIKeyVGDWCWSNRKVIKG-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.40
Rot. Bonds7

About methyl 2-[1-[[4-(aminomethyl)phenyl]methylsulfonylmethyl]cyclopropyl]acetate

methyl 2-[1-[[4-(aminomethyl)phenyl]methylsulfonylmethyl]cyclopropyl]acetate (PubChem CID 107778688) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is methyl 2-[1-[[4-(aminomethyl)phenyl]methylsulfonylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[4-(aminomethyl)phenyl]methylsulfonylmethyl]cyclopropyl]acetate
PubChem CID107778688
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Namemethyl 2-[1-[[4-(aminomethyl)phenyl]methylsulfonylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)(=O)Cc2ccc(CN)cc2)CC1
InChIInChI=1S/C15H21NO4S/c1-20-14(17)8-15(6-7-15)11-21(18,19)10-13-4-2-12(9-16)3-5-13/h2-5H,6-11,16H2,1H3
InChIKeyVGDWCWSNRKVIKG-UHFFFAOYSA-N
XLogP1.40
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[1-[(4-chlorophenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776727
methyl 2-[1-[(4-methoxyphenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776739
methyl 2-[1-[(4-bromophenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776726
methyl 2-[1-[(3,4-difluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776772
methyl 2-[1-[(4-amino-3-fluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107777632
methyl 2-[1-[(3,5-dimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776733
methyl 2-[1-[(2-methoxyphenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776744
methyl 2-[1-[(5-bromothiophen-2-yl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776694
methyl 2-[1-(2-ethylsulfonylethylsulfonylmethyl)cyclopropyl]acetate
CID 107776601
methyl 2-[1-[(2,5-dimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776640
methyl 2-[1-(propylsulfonylmethyl)cyclopropyl]acetate
CID 107776725
3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonylmethyl]thiophene-2-carboxylic acid
CID 107776566

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[4-(aminomethyl)phenyl]methylsulfonylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[[4-(aminomethyl)phenyl]methylsulfonylmethyl]cyclopropyl]acetate (CID 107778688) is methyl 2-[1-[[4-(aminomethyl)phenyl]methylsulfonylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[[4-(aminomethyl)phenyl]methylsulfonylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[[4-(aminomethyl)phenyl]methylsulfonylmethyl]cyclopropyl]acetate is COC(=O)CC1(CS(=O)(=O)Cc2ccc(CN)cc2)CC1.
What is the InChIKey of methyl 2-[1-[[4-(aminomethyl)phenyl]methylsulfonylmethyl]cyclopropyl]acetate?
The InChIKey is VGDWCWSNRKVIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-20-14(17)8-15(6-7-15)11-21(18,19)10-13-4-2-12(9-16)3-5-13/h2-5H,6-11,16H2,1H3.
What are the key properties of methyl 2-[1-[[4-(aminomethyl)phenyl]methylsulfonylmethyl]cyclopropyl]acetate?
methyl 2-[1-[[4-(aminomethyl)phenyl]methylsulfonylmethyl]cyclopropyl]acetate has a molecular weight of 311.40 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[4-(aminomethyl)phenyl]methylsulfonylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107778688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).