ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-methylsulfonylbutanoate

C14H20FNO4S — CID 106490287

IUPACethyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-methylsulfonylbutanoate
SMILESCCOC(=O)C(CN)(CCS(C)(=O)=O)c1cccc(F)c1
InChIInChI=1S/C14H20FNO4S/c1-3-20-13(17)14(10-16,7-8-21(2,18)19)11-5-4-6-12(15)9-11/h4-6,9H,3,7-8,10,16H2,1-2H3
InChIKeyHVNUETVYVSGZJD-UHFFFAOYSA-N
MW317.38 g/mol
LogP1.02
Rot. Bonds7

About ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-methylsulfonylbutanoate

ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-methylsulfonylbutanoate (PubChem CID 106490287) has the molecular formula C14H20FNO4S and a molecular weight of 317.38 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-methylsulfonylbutanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-methylsulfonylbutanoate
PubChem CID106490287
Molecular FormulaC14H20FNO4S
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC Nameethyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-methylsulfonylbutanoate
SMILESCCOC(=O)C(CN)(CCS(C)(=O)=O)c1cccc(F)c1
InChIInChI=1S/C14H20FNO4S/c1-3-20-13(17)14(10-16,7-8-21(2,18)19)11-5-4-6-12(15)9-11/h4-6,9H,3,7-8,10,16H2,1-2H3
InChIKeyHVNUETVYVSGZJD-UHFFFAOYSA-N
XLogP1.02
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-6-hydroxyhexanoate
CID 106490298
ethyl 2-(aminomethyl)-4-cyclopropyl-2-(3-fluorophenyl)butanoate
CID 106490280
ethyl 2-(aminomethyl)-3-cyclopentyl-2-(3-fluorophenyl)propanoate
CID 106490266
ethyl 2-(aminomethyl)-3-cyclobutyl-2-(3-fluorophenyl)propanoate
CID 106490301
2-(aminomethyl)-3-ethoxy-2-(3-fluorophenyl)propanoic acid
CID 106490477
ethyl 2-(3-fluorophenyl)-2-hydroxybutanoate
CID 114872880
methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propoxybutanoate
CID 106509489
diethyl 2-ethyl-2-(3-fluorophenyl)propanedioate
CID 103973181
ethyl 2-(aminomethyl)-6,6,6-trifluoro-2-phenylhexanoate
CID 106509552
methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propan-2-yloxybutanoate
CID 106509496
ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-methylhexanoate
CID 106490314
2-(aminomethyl)-2-(3-fluorophenyl)-5,5-dimethylhexanoic acid
CID 106490409

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-methylsulfonylbutanoate?
The IUPAC name of ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-methylsulfonylbutanoate (CID 106490287) is ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-methylsulfonylbutanoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-methylsulfonylbutanoate?
The canonical SMILES for ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-methylsulfonylbutanoate is CCOC(=O)C(CN)(CCS(C)(=O)=O)c1cccc(F)c1.
What is the InChIKey of ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-methylsulfonylbutanoate?
The InChIKey is HVNUETVYVSGZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO4S/c1-3-20-13(17)14(10-16,7-8-21(2,18)19)11-5-4-6-12(15)9-11/h4-6,9H,3,7-8,10,16H2,1-2H3.
What are the key properties of ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-methylsulfonylbutanoate?
ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-methylsulfonylbutanoate has a molecular weight of 317.38 g/mol, XLogP of 1.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-methylsulfonylbutanoate is sourced from PubChem (CID 106490287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).