ethyl 4-[5-(aminomethyl)-2-fluorophenyl]-3,4-dihydroxybutanoate

C13H18FNO4 — CID 171897404

IUPACethyl 4-[5-(aminomethyl)-2-fluorophenyl]-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1cc(CN)ccc1F
InChIInChI=1S/C13H18FNO4/c1-2-19-12(17)6-11(16)13(18)9-5-8(7-15)3-4-10(9)14/h3-5,11,13,16,18H,2,6-7,15H2,1H3
InChIKeyWSEIBHOPEBHSRF-UHFFFAOYSA-N
MW271.29 g/mol
LogP0.63
Rot. Bonds6

About ethyl 4-[5-(aminomethyl)-2-fluorophenyl]-3,4-dihydroxybutanoate

ethyl 4-[5-(aminomethyl)-2-fluorophenyl]-3,4-dihydroxybutanoate (PubChem CID 171897404) has the molecular formula C13H18FNO4 and a molecular weight of 271.29 g/mol. Its IUPAC name is ethyl 4-[5-(aminomethyl)-2-fluorophenyl]-3,4-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-[5-(aminomethyl)-2-fluorophenyl]-3,4-dihydroxybutanoate
PubChem CID171897404
Molecular FormulaC13H18FNO4
Molecular Weight271.29 g/mol
Exact Mass271.12
IUPAC Nameethyl 4-[5-(aminomethyl)-2-fluorophenyl]-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1cc(CN)ccc1F
InChIInChI=1S/C13H18FNO4/c1-2-19-12(17)6-11(16)13(18)9-5-8(7-15)3-4-10(9)14/h3-5,11,13,16,18H,2,6-7,15H2,1H3
InChIKeyWSEIBHOPEBHSRF-UHFFFAOYSA-N
XLogP0.63
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2,5-difluorobenzoic acid
CID 171897959
2-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorophenyl]acetic acid
CID 171896129
ethyl 4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutanoate
CID 171897230
ethyl 4-(5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171896910
methyl 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoate
CID 171897931
ethyl 4-(4-cyano-2-fluorophenyl)-3,4-dihydroxybutanoate
CID 171897408
2-[4-chloro-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
CID 171897925
5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid
CID 171897642
ethyl 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
CID 171898262
diethyl 2-[4-(aminomethyl)-2-fluorophenyl]propanedioate
CID 174468628
ethyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171897738
ethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171897902

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(aminomethyl)-2-fluorophenyl]-3,4-dihydroxybutanoate?
The IUPAC name of ethyl 4-[5-(aminomethyl)-2-fluorophenyl]-3,4-dihydroxybutanoate (CID 171897404) is ethyl 4-[5-(aminomethyl)-2-fluorophenyl]-3,4-dihydroxybutanoate.
What is the SMILES notation for ethyl 4-[5-(aminomethyl)-2-fluorophenyl]-3,4-dihydroxybutanoate?
The canonical SMILES for ethyl 4-[5-(aminomethyl)-2-fluorophenyl]-3,4-dihydroxybutanoate is CCOC(=O)CC(O)C(O)c1cc(CN)ccc1F.
What is the InChIKey of ethyl 4-[5-(aminomethyl)-2-fluorophenyl]-3,4-dihydroxybutanoate?
The InChIKey is WSEIBHOPEBHSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4/c1-2-19-12(17)6-11(16)13(18)9-5-8(7-15)3-4-10(9)14/h3-5,11,13,16,18H,2,6-7,15H2,1H3.
What are the key properties of ethyl 4-[5-(aminomethyl)-2-fluorophenyl]-3,4-dihydroxybutanoate?
ethyl 4-[5-(aminomethyl)-2-fluorophenyl]-3,4-dihydroxybutanoate has a molecular weight of 271.29 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(aminomethyl)-2-fluorophenyl]-3,4-dihydroxybutanoate is sourced from PubChem (CID 171897404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).