methyl 2-fluoro-4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]benzoate

C15H16FNO3 — CID 106700305

IUPACmethyl 2-fluoro-4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN[C@@H](C)c2ccco2)cc1F
InChIInChI=1S/C15H16FNO3/c1-10(14-4-3-7-20-14)17-9-11-5-6-12(13(16)8-11)15(18)19-2/h3-8,10,17H,9H2,1-2H3/t10-/m0/s1
InChIKeyAREUWVOACTYGPQ-JTQLQIEISA-N
MW277.30 g/mol
LogP3.06
Rot. Bonds5

About methyl 2-fluoro-4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]benzoate

methyl 2-fluoro-4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]benzoate (PubChem CID 106700305) has the molecular formula C15H16FNO3 and a molecular weight of 277.30 g/mol. Its IUPAC name is methyl 2-fluoro-4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]benzoate
PubChem CID106700305
Molecular FormulaC15H16FNO3
Molecular Weight277.30 g/mol
Exact Mass277.11
IUPAC Namemethyl 2-fluoro-4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN[C@@H](C)c2ccco2)cc1F
InChIInChI=1S/C15H16FNO3/c1-10(14-4-3-7-20-14)17-9-11-5-6-12(13(16)8-11)15(18)19-2/h3-8,10,17H,9H2,1-2H3/t10-/m0/s1
InChIKeyAREUWVOACTYGPQ-JTQLQIEISA-N
XLogP3.06
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-fluoro-4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]benzoate with MolForge

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Related Compounds

(1S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81402570
methyl 2-fluoro-4-[(1-hydroxypropan-2-ylamino)methyl]benzoate
CID 106699716
(1S)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81437435
methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate
CID 106699480
methyl 5-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 81400076
methyl 2-fluoro-4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
CID 106699905
methyl 2-fluoro-4-[(5-methylhexan-2-ylamino)methyl]benzoate
CID 106700083
methyl 4-[(3-ethylpentan-2-ylamino)methyl]-2-fluorobenzoate
CID 104578145
(1R)-N-[(3-fluoro-4-nitrophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81399549
methyl 3-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]furan-2-carboxylate
CID 81402967
methyl 2-fluoro-4-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzoate
CID 104579959
N-[(4-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 43178684

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]benzoate (CID 106700305) is methyl 2-fluoro-4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]benzoate is COC(=O)c1ccc(CN[C@@H](C)c2ccco2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]benzoate?
The InChIKey is AREUWVOACTYGPQ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16FNO3/c1-10(14-4-3-7-20-14)17-9-11-5-6-12(13(16)8-11)15(18)19-2/h3-8,10,17H,9H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl 2-fluoro-4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]benzoate?
methyl 2-fluoro-4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]benzoate has a molecular weight of 277.30 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]benzoate is sourced from PubChem (CID 106700305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).