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

C22H24NO4+ — CID 8636896

IUPAC[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium
SMILESCOC(=O)c1ccc(-c2ccc(C[NH2+][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/p+1/t15-,21-/m0/s1
InChIKeySWLUUPYQFONYSZ-BTYIYWSLSA-O
MW366.44 g/mol
LogP2.92
Rot. Bonds7

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

[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium (PubChem CID 8636896) has the molecular formula C22H24NO4+ and a molecular weight of 366.44 g/mol. Its IUPAC name is [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium.

Molecular Properties

Compound Name[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium
PubChem CID8636896
Molecular FormulaC22H24NO4+
Molecular Weight366.44 g/mol
Exact Mass366.17
IUPAC Name[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium
SMILESCOC(=O)c1ccc(-c2ccc(C[NH2+][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/p+1/t15-,21-/m0/s1
InChIKeySWLUUPYQFONYSZ-BTYIYWSLSA-O
XLogP2.92
TPSA76.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

[5-[4-[(1R)-1-hydroxyethyl]phenyl]furan-2-yl]methyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium
CID 8639360
[5-(4-fluorophenyl)furan-2-yl]methyl-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]azanium
CID 8622226
methyl 4-[5-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]furan-2-yl]benzoate
CID 8636916
methyl 4-[5-[[[(1R)-1-phenylethyl]amino]methyl]furan-2-yl]benzoate
CID 8636505
[(2R)-2-hydroxypropyl]-[2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylazaniumyl]ethyl]azanium
CID 8637015
methyl 4-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]furan-2-yl]benzoate
CID 8636670
(2-chlorophenyl)methyl-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium
CID 8636553
[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]azanium
CID 8636961
dimethyl 5-[5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-yl]benzene-1,3-dicarboxylate
CID 8638607
methyl 4-(5-propan-2-ylfuran-2-yl)benzoate
CID 155632242
1-adamantyl-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium
CID 8636389
[5-(4-bromophenyl)furan-2-yl]methyl-[(1R)-1-phenylethyl]azanium
CID 8622897

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium?
The IUPAC name of [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium (CID 8636896) is [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium.
What is the SMILES notation for [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium?
The canonical SMILES for [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium is COC(=O)c1ccc(-c2ccc(C[NH2+][C@@H](C)[C@H](O)c3ccccc3)o2)cc1.
What is the InChIKey of [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium?
The InChIKey is SWLUUPYQFONYSZ-BTYIYWSLSA-O. 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/p+1/t15-,21-/m0/s1.
What are the key properties of [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium?
[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium has a molecular weight of 366.44 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium is sourced from PubChem (CID 8636896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).