methyl 3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoate

C15H17NO4 — CID 64580704

IUPACmethyl 3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NCc2ccc(CO)o2)c1C
InChIInChI=1S/C15H17NO4/c1-10-13(15(18)19-2)4-3-5-14(10)16-8-11-6-7-12(9-17)20-11/h3-7,16-17H,8-9H2,1-2H3
InChIKeyRYFVNULCAUOKPF-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.48
Rot. Bonds5

About methyl 3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoate

methyl 3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoate (PubChem CID 64580704) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is methyl 3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoate
PubChem CID64580704
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namemethyl 3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NCc2ccc(CO)o2)c1C
InChIInChI=1S/C15H17NO4/c1-10-13(15(18)19-2)4-3-5-14(10)16-8-11-6-7-12(9-17)20-11/h3-7,16-17H,8-9H2,1-2H3
InChIKeyRYFVNULCAUOKPF-UHFFFAOYSA-N
XLogP2.48
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoate
CID 43714420
3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoic acid
CID 64578617
methyl 5-fluoro-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzoate
CID 64580738
methyl 2-methyl-3-(pyridin-4-ylmethylamino)benzoate
CID 43714414
3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoic acid
CID 43737265
3-[(5-ethylfuran-2-yl)methylamino]-N,2-dimethylbenzamide
CID 62345277
methyl 3-(2,2-dimethoxyethylamino)-2-methylbenzoate
CID 63697063
methyl 3-(3,3-dimethylbutylamino)-2-methylbenzoate
CID 55198954
methyl 3-[(3-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoate
CID 61390835
methyl 3-[(3-chloro-2-hydroxyphenyl)methylamino]-2-methylbenzoate
CID 115951267
methyl 3-[(4-fluoro-2-methylphenyl)methylamino]-2-methylbenzoate
CID 62134920
methyl 3-[(5-cyanothiophen-2-yl)methylamino]-2-methylbenzoate
CID 115975897

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoate?
The IUPAC name of methyl 3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoate (CID 64580704) is methyl 3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoate is COC(=O)c1cccc(NCc2ccc(CO)o2)c1C.
What is the InChIKey of methyl 3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoate?
The InChIKey is RYFVNULCAUOKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-10-13(15(18)19-2)4-3-5-14(10)16-8-11-6-7-12(9-17)20-11/h3-7,16-17H,8-9H2,1-2H3.
What are the key properties of methyl 3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoate?
methyl 3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoate has a molecular weight of 275.30 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoate is sourced from PubChem (CID 64580704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).