methyl 4-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]furan-2-yl]benzoate

C16H19NO4 — CID 8636670

IUPACmethyl 4-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CNC[C@H](C)O)o2)cc1
InChIInChI=1S/C16H19NO4/c1-11(18)9-17-10-14-7-8-15(21-14)12-3-5-13(6-4-12)16(19)20-2/h3-8,11,17-18H,9-10H2,1-2H3/t11-/m0/s1
InChIKeySIGDONFLROUBLS-NSHDSACASA-N
MW289.33 g/mol
LogP2.20
Rot. Bonds6

About methyl 4-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]furan-2-yl]benzoate

methyl 4-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]furan-2-yl]benzoate (PubChem CID 8636670) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl 4-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]furan-2-yl]benzoate
PubChem CID8636670
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namemethyl 4-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CNC[C@H](C)O)o2)cc1
InChIInChI=1S/C16H19NO4/c1-11(18)9-17-10-14-7-8-15(21-14)12-3-5-13(6-4-12)16(19)20-2/h3-8,11,17-18H,9-10H2,1-2H3/t11-/m0/s1
InChIKeySIGDONFLROUBLS-NSHDSACASA-N
XLogP2.20
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]furan-2-yl]benzoate with MolForge

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Related Compounds

methyl 4-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]benzoate;hydrochloride
CID 17332782
methyl 4-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoate;dihydrochloride
CID 17332913
methyl 4-[5-[[(2-chlorophenyl)methylamino]methyl]furan-2-yl]benzoate
CID 4724267
ethyl 4-[5-[[2-(2-hydroxypropylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride
CID 17331156
methyl 5-[[[(2R)-2-hydroxypropyl]amino]methyl]furan-2-carboxylate
CID 103923855
methyl 4-[5-[(hexylamino)methyl]furan-2-yl]benzoate
CID 4724301
methyl 4-[5-[(pyridin-4-ylmethylamino)methyl]furan-2-yl]benzoate;hydrochloride
CID 17332875
methyl 4-[5-[[(4-methoxyphenyl)methylamino]methyl]furan-2-yl]benzoate;hydrochloride
CID 17332933
methyl 4-[5-[[[(1R)-1-phenylethyl]amino]methyl]furan-2-yl]benzoate
CID 8636505
methyl 4-[5-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]furan-2-yl]benzoate
CID 8636916
methyl 4-[5-[[[(2S)-oxolan-2-yl]methylamino]methyl]furan-2-yl]benzoate
CID 8636615
[(2R)-2-hydroxypropyl]-[2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylazaniumyl]ethyl]azanium
CID 8637015

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 4-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]furan-2-yl]benzoate (CID 8636670) is methyl 4-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]furan-2-yl]benzoate is COC(=O)c1ccc(-c2ccc(CNC[C@H](C)O)o2)cc1.
What is the InChIKey of methyl 4-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]furan-2-yl]benzoate?
The InChIKey is SIGDONFLROUBLS-NSHDSACASA-N. The full InChI is InChI=1S/C16H19NO4/c1-11(18)9-17-10-14-7-8-15(21-14)12-3-5-13(6-4-12)16(19)20-2/h3-8,11,17-18H,9-10H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl 4-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]furan-2-yl]benzoate?
methyl 4-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]furan-2-yl]benzoate has a molecular weight of 289.33 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 8636670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).