dimethyl 5-[5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-yl]benzene-1,3-dicarboxylate

C23H23NO5 — CID 8638607

IUPACdimethyl 5-[5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-c2ccc(CN[C@@H](C)c3ccccc3)o2)c1
InChIInChI=1S/C23H23NO5/c1-15(16-7-5-4-6-8-16)24-14-20-9-10-21(29-20)17-11-18(22(25)27-2)13-19(12-17)23(26)28-3/h4-13,15,24H,14H2,1-3H3/t15-/m0/s1
InChIKeyCHSGEMMPMGLJLM-HNNXBMFYSA-N
MW393.44 g/mol
LogP4.37
Rot. Bonds7

About dimethyl 5-[5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-yl]benzene-1,3-dicarboxylate

dimethyl 5-[5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-yl]benzene-1,3-dicarboxylate (PubChem CID 8638607) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is dimethyl 5-[5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-yl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-yl]benzene-1,3-dicarboxylate
PubChem CID8638607
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Namedimethyl 5-[5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-c2ccc(CN[C@@H](C)c3ccccc3)o2)c1
InChIInChI=1S/C23H23NO5/c1-15(16-7-5-4-6-8-16)24-14-20-9-10-21(29-20)17-11-18(22(25)27-2)13-19(12-17)23(26)28-3/h4-13,15,24H,14H2,1-3H3/t15-/m0/s1
InChIKeyCHSGEMMPMGLJLM-HNNXBMFYSA-N
XLogP4.37
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze dimethyl 5-[5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-yl]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

methyl 4-[5-[[[(1R)-1-phenylethyl]amino]methyl]furan-2-yl]benzoate
CID 8636505
(1S)-N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]-1-phenylethanamine
CID 8622609
methyl 4-[5-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]furan-2-yl]benzoate
CID 8636916
(1R)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-1-phenylethanamine
CID 8622797
[5-[[[(1R)-1-phenylethyl]amino]methyl]furan-2-yl]methanol
CID 79032632
methyl 5-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]furan-2-carboxylate
CID 81354745
dimethyl 5-[5-[(pyridin-4-ylmethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate
CID 4724929
methyl 5-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]furan-3-carboxylate
CID 104609167
dimethyl 5-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride
CID 17333476
methyl 4-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]furan-2-yl]benzoate
CID 8636670
methyl 3-bromo-4-[(1-phenylethylamino)methyl]benzoate
CID 102766395
dimethyl 5-[5-[[2-(4-methoxyphenyl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride
CID 17333468

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-yl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-yl]benzene-1,3-dicarboxylate (CID 8638607) is dimethyl 5-[5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-yl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(-c2ccc(CN[C@@H](C)c3ccccc3)o2)c1.
What is the InChIKey of dimethyl 5-[5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-yl]benzene-1,3-dicarboxylate?
The InChIKey is CHSGEMMPMGLJLM-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H23NO5/c1-15(16-7-5-4-6-8-16)24-14-20-9-10-21(29-20)17-11-18(22(25)27-2)13-19(12-17)23(26)28-3/h4-13,15,24H,14H2,1-3H3/t15-/m0/s1.
What are the key properties of dimethyl 5-[5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-yl]benzene-1,3-dicarboxylate?
dimethyl 5-[5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-yl]benzene-1,3-dicarboxylate has a molecular weight of 393.44 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 8638607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).