methyl 4-[5-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]furan-2-yl]benzoate

C22H23NO4 — CID 8636916

IUPACmethyl 4-[5-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CN[C@H](C)[C@@H](O)c3ccccc3)o2)cc1
InChIInChI=1S/C22H23NO4/c1-15(21(24)17-6-4-3-5-7-17)23-14-19-12-13-20(27-19)16-8-10-18(11-9-16)22(25)26-2/h3-13,15,21,23-24H,14H2,1-2H3/t15-,21-/m1/s1
InChIKeySWLUUPYQFONYSZ-QVKFZJNVSA-N
MW365.43 g/mol
LogP3.94
Rot. Bonds7

About methyl 4-[5-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]furan-2-yl]benzoate

methyl 4-[5-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]furan-2-yl]benzoate (PubChem CID 8636916) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is methyl 4-[5-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]furan-2-yl]benzoate
PubChem CID8636916
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Namemethyl 4-[5-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CN[C@H](C)[C@@H](O)c3ccccc3)o2)cc1
InChIInChI=1S/C22H23NO4/c1-15(21(24)17-6-4-3-5-7-17)23-14-19-12-13-20(27-19)16-8-10-18(11-9-16)22(25)26-2/h3-13,15,21,23-24H,14H2,1-2H3/t15-,21-/m1/s1
InChIKeySWLUUPYQFONYSZ-QVKFZJNVSA-N
XLogP3.94
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[5-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]furan-2-yl]benzoate with MolForge

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Related Compounds

methyl 4-[5-[[[(1R)-1-phenylethyl]amino]methyl]furan-2-yl]benzoate
CID 8636505
(1R,2R)-1-phenyl-2-[(5-phenylfuran-2-yl)methylamino]propan-1-ol
CID 8621990
(1R,2S)-2-[[5-[4-[(1S)-1-hydroxyethyl]phenyl]furan-2-yl]methylamino]-1-phenylpropan-1-ol
CID 8639340
2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-1-phenylpropan-1-ol;hydrochloride
CID 17332091
[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium
CID 8636896
methyl 4-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]furan-2-yl]benzoate
CID 8636670
dimethyl 5-[5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-yl]benzene-1,3-dicarboxylate
CID 8638607
(1R,2R)-2-[[5-(3,5-dichlorophenyl)furan-2-yl]methylamino]-1-phenylpropan-1-ol
CID 8622717
4-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]furan-2-yl]benzoic acid
CID 17056104
methyl 4-[5-[[(2-chlorophenyl)methylamino]methyl]furan-2-yl]benzoate
CID 4724267
methyl 4-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]benzoate;hydrochloride
CID 17332782
(1S,2S)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylamino]-1-phenylpropan-1-ol
CID 8636962

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 4-[5-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]furan-2-yl]benzoate (CID 8636916) is methyl 4-[5-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]furan-2-yl]benzoate is COC(=O)c1ccc(-c2ccc(CN[C@H](C)[C@@H](O)c3ccccc3)o2)cc1.
What is the InChIKey of methyl 4-[5-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]furan-2-yl]benzoate?
The InChIKey is SWLUUPYQFONYSZ-QVKFZJNVSA-N. The full InChI is InChI=1S/C22H23NO4/c1-15(21(24)17-6-4-3-5-7-17)23-14-19-12-13-20(27-19)16-8-10-18(11-9-16)22(25)26-2/h3-13,15,21,23-24H,14H2,1-2H3/t15-,21-/m1/s1.
What are the key properties of methyl 4-[5-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]furan-2-yl]benzoate?
methyl 4-[5-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]furan-2-yl]benzoate has a molecular weight of 365.43 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 8636916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).