methyl 4-[5-[[[(1R)-1-phenylethyl]amino]methyl]furan-2-yl]benzoate

C21H21NO3 — CID 8636505

IUPACmethyl 4-[5-[[[(1R)-1-phenylethyl]amino]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CN[C@H](C)c3ccccc3)o2)cc1
InChIInChI=1S/C21H21NO3/c1-15(16-6-4-3-5-7-16)22-14-19-12-13-20(25-19)17-8-10-18(11-9-17)21(23)24-2/h3-13,15,22H,14H2,1-2H3/t15-/m1/s1
InChIKeyOPDHHCWBHYXYCA-OAHLLOKOSA-N
MW335.40 g/mol
LogP4.58
Rot. Bonds6

About methyl 4-[5-[[[(1R)-1-phenylethyl]amino]methyl]furan-2-yl]benzoate

methyl 4-[5-[[[(1R)-1-phenylethyl]amino]methyl]furan-2-yl]benzoate (PubChem CID 8636505) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is methyl 4-[5-[[[(1R)-1-phenylethyl]amino]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[[[(1R)-1-phenylethyl]amino]methyl]furan-2-yl]benzoate
PubChem CID8636505
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Namemethyl 4-[5-[[[(1R)-1-phenylethyl]amino]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CN[C@H](C)c3ccccc3)o2)cc1
InChIInChI=1S/C21H21NO3/c1-15(16-6-4-3-5-7-16)22-14-19-12-13-20(25-19)17-8-10-18(11-9-17)21(23)24-2/h3-13,15,22H,14H2,1-2H3/t15-/m1/s1
InChIKeyOPDHHCWBHYXYCA-OAHLLOKOSA-N
XLogP4.58
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[5-[[[(1R)-1-phenylethyl]amino]methyl]furan-2-yl]benzoate with MolForge

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Related Compounds

dimethyl 5-[5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-yl]benzene-1,3-dicarboxylate
CID 8638607
methyl 4-[5-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]furan-2-yl]benzoate
CID 8636916
methyl 4-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]furan-2-yl]benzoate
CID 8636670
[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium
CID 8636896
(1S)-N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]-1-phenylethanamine
CID 8622609
[5-[[[(1R)-1-phenylethyl]amino]methyl]furan-2-yl]methanol
CID 79032632
methyl 4-[5-[[(2-chlorophenyl)methylamino]methyl]furan-2-yl]benzoate
CID 4724267
(1R)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-1-phenylethanamine
CID 8622797
methyl 4-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]benzoate;hydrochloride
CID 17332782
methyl 3-bromo-4-[(1-phenylethylamino)methyl]benzoate
CID 102766395
methyl 4-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoate;dihydrochloride
CID 17332913
4-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]furan-2-yl]benzoic acid
CID 17056104

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[[(1R)-1-phenylethyl]amino]methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 4-[5-[[[(1R)-1-phenylethyl]amino]methyl]furan-2-yl]benzoate (CID 8636505) is methyl 4-[5-[[[(1R)-1-phenylethyl]amino]methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[[[(1R)-1-phenylethyl]amino]methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[[[(1R)-1-phenylethyl]amino]methyl]furan-2-yl]benzoate is COC(=O)c1ccc(-c2ccc(CN[C@H](C)c3ccccc3)o2)cc1.
What is the InChIKey of methyl 4-[5-[[[(1R)-1-phenylethyl]amino]methyl]furan-2-yl]benzoate?
The InChIKey is OPDHHCWBHYXYCA-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21NO3/c1-15(16-6-4-3-5-7-16)22-14-19-12-13-20(25-19)17-8-10-18(11-9-17)21(23)24-2/h3-13,15,22H,14H2,1-2H3/t15-/m1/s1.
What are the key properties of methyl 4-[5-[[[(1R)-1-phenylethyl]amino]methyl]furan-2-yl]benzoate?
methyl 4-[5-[[[(1R)-1-phenylethyl]amino]methyl]furan-2-yl]benzoate has a molecular weight of 335.40 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[[[(1R)-1-phenylethyl]amino]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 8636505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).