methyl 5-fluoro-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzoate

C14H14FNO4 — CID 64580738

IUPACmethyl 5-fluoro-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzoate
SMILESCOC(=O)c1cc(F)ccc1NCc1ccc(CO)o1
InChIInChI=1S/C14H14FNO4/c1-19-14(18)12-6-9(15)2-5-13(12)16-7-10-3-4-11(8-17)20-10/h2-6,16-17H,7-8H2,1H3
InChIKeyGTLVQAMJCBMWHC-UHFFFAOYSA-N
MW279.27 g/mol
LogP2.31
Rot. Bonds5

About methyl 5-fluoro-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzoate

methyl 5-fluoro-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzoate (PubChem CID 64580738) has the molecular formula C14H14FNO4 and a molecular weight of 279.27 g/mol. Its IUPAC name is methyl 5-fluoro-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-fluoro-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzoate
PubChem CID64580738
Molecular FormulaC14H14FNO4
Molecular Weight279.27 g/mol
Exact Mass279.09
IUPAC Namemethyl 5-fluoro-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzoate
SMILESCOC(=O)c1cc(F)ccc1NCc1ccc(CO)o1
InChIInChI=1S/C14H14FNO4/c1-19-14(18)12-6-9(15)2-5-13(12)16-7-10-3-4-11(8-17)20-10/h2-6,16-17H,7-8H2,1H3
InChIKeyGTLVQAMJCBMWHC-UHFFFAOYSA-N
XLogP2.31
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(5-chlorofuran-2-yl)methylamino]-5-fluorobenzoate
CID 60780928
methyl 5-fluoro-2-[(4-fluorophenyl)methylamino]benzoate
CID 43735453
methyl 2-[(5-bromofuran-2-yl)methylamino]-4-fluorobenzoate
CID 43735182
methyl 3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoate
CID 64580704
methyl 2-[(2,3-dichlorophenyl)methylamino]-5-fluorobenzoate
CID 43735444
methyl 2-[(2-chloro-6-fluorophenyl)methylamino]-5-fluorobenzoate
CID 43735543
methyl 5-fluoro-2-[(5-methyl-2-pyridinyl)methylamino]benzoate
CID 81312860
methyl 5-fluoro-2-(hydroxymethyl)benzoate
CID 99769873
methyl 2-acetamido-5-fluorobenzoate
CID 60786102
methyl 5-fluoro-2-(octylamino)benzoate
CID 43735445
methyl 5-fluoro-2-[(3-methoxy-3-methylbutyl)amino]benzoate
CID 106675284
methyl 5-chloro-2-[(5-nitrofuran-2-yl)methylamino]benzoate
CID 43779971

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzoate?
The IUPAC name of methyl 5-fluoro-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzoate (CID 64580738) is methyl 5-fluoro-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzoate.
What is the SMILES notation for methyl 5-fluoro-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzoate?
The canonical SMILES for methyl 5-fluoro-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzoate is COC(=O)c1cc(F)ccc1NCc1ccc(CO)o1.
What is the InChIKey of methyl 5-fluoro-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzoate?
The InChIKey is GTLVQAMJCBMWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO4/c1-19-14(18)12-6-9(15)2-5-13(12)16-7-10-3-4-11(8-17)20-10/h2-6,16-17H,7-8H2,1H3.
What are the key properties of methyl 5-fluoro-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzoate?
methyl 5-fluoro-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzoate has a molecular weight of 279.27 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzoate is sourced from PubChem (CID 64580738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).