ethyl 3-(methylamino)-3-(4-methylsulfonylphenyl)butanoate

C14H21NO4S — CID 65236567

IUPACethyl 3-(methylamino)-3-(4-methylsulfonylphenyl)butanoate
SMILESCCOC(=O)CC(C)(NC)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H21NO4S/c1-5-19-13(16)10-14(2,15-3)11-6-8-12(9-7-11)20(4,17)18/h6-9,15H,5,10H2,1-4H3
InChIKeyXANOMIMDPCDIAP-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.48
Rot. Bonds6

About ethyl 3-(methylamino)-3-(4-methylsulfonylphenyl)butanoate

ethyl 3-(methylamino)-3-(4-methylsulfonylphenyl)butanoate (PubChem CID 65236567) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is ethyl 3-(methylamino)-3-(4-methylsulfonylphenyl)butanoate.

Molecular Properties

Compound Nameethyl 3-(methylamino)-3-(4-methylsulfonylphenyl)butanoate
PubChem CID65236567
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Nameethyl 3-(methylamino)-3-(4-methylsulfonylphenyl)butanoate
SMILESCCOC(=O)CC(C)(NC)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H21NO4S/c1-5-19-13(16)10-14(2,15-3)11-6-8-12(9-7-11)20(4,17)18/h6-9,15H,5,10H2,1-4H3
InChIKeyXANOMIMDPCDIAP-UHFFFAOYSA-N
XLogP1.48
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(4-fluorophenyl)-3-(methylamino)butanoate
CID 65236908
ethyl 2-(4-methylsulfonylphenyl)-2-(propylamino)propanoate
CID 60796388
ethyl 2-methyl-2-(4-methylsulfonylphenyl)sulfonylpropanoate
CID 67324129
methyl 4-amino-3-methyl-3-(4-methylsulfonylphenyl)hexanoate
CID 66096883
ethyl 3-(methylamino)-3-pyrazin-2-ylbutanoate
CID 65236563
3-amino-3-(4-methylsulfonylphenyl)butanoic acid
CID 64664945
ethyl 3-(ethylamino)-3-(4-propoxyphenyl)butanoate
CID 65233555
ethyl 2-hydroxy-2-methyl-3-(4-methylsulfonylphenyl)butanoate
CID 79298361
ethyl 3-(propylamino)-3-pyridin-4-ylbutanoate
CID 65236089
1-amino-2-(4-methylsulfonylphenyl)propan-2-ol
CID 62773186
ethyl (2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbamoyl]-3-methylsulfonyl-3-(4-methylsulfonylphenyl)propanoate
CID 141417957
ethyl (Z)-3-(4-methylsulfonylphenyl)prop-2-enoate
CID 86308026

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(methylamino)-3-(4-methylsulfonylphenyl)butanoate?
The IUPAC name of ethyl 3-(methylamino)-3-(4-methylsulfonylphenyl)butanoate (CID 65236567) is ethyl 3-(methylamino)-3-(4-methylsulfonylphenyl)butanoate.
What is the SMILES notation for ethyl 3-(methylamino)-3-(4-methylsulfonylphenyl)butanoate?
The canonical SMILES for ethyl 3-(methylamino)-3-(4-methylsulfonylphenyl)butanoate is CCOC(=O)CC(C)(NC)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of ethyl 3-(methylamino)-3-(4-methylsulfonylphenyl)butanoate?
The InChIKey is XANOMIMDPCDIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-5-19-13(16)10-14(2,15-3)11-6-8-12(9-7-11)20(4,17)18/h6-9,15H,5,10H2,1-4H3.
What are the key properties of ethyl 3-(methylamino)-3-(4-methylsulfonylphenyl)butanoate?
ethyl 3-(methylamino)-3-(4-methylsulfonylphenyl)butanoate has a molecular weight of 299.39 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(methylamino)-3-(4-methylsulfonylphenyl)butanoate is sourced from PubChem (CID 65236567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).