methyl 3-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]furan-2-carboxylate

C16H19NO4 — CID 102673425

IUPACmethyl 3-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CN[C@H](CO)Cc1ccccc1
InChIInChI=1S/C16H19NO4/c1-20-16(19)15-13(7-8-21-15)10-17-14(11-18)9-12-5-3-2-4-6-12/h2-8,14,17-18H,9-11H2,1H3/t14-/m0/s1
InChIKeyXAXUBYUNESAVKN-AWEZNQCLSA-N
MW289.33 g/mol
LogP1.76
Rot. Bonds7

About methyl 3-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]furan-2-carboxylate

methyl 3-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]furan-2-carboxylate (PubChem CID 102673425) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl 3-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]furan-2-carboxylate
PubChem CID102673425
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namemethyl 3-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CN[C@H](CO)Cc1ccccc1
InChIInChI=1S/C16H19NO4/c1-20-16(19)15-13(7-8-21-15)10-17-14(11-18)9-12-5-3-2-4-6-12/h2-8,14,17-18H,9-11H2,1H3/t14-/m0/s1
InChIKeyXAXUBYUNESAVKN-AWEZNQCLSA-N
XLogP1.76
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 3-[(1,3-dihydroxypropan-2-ylamino)methyl]furan-2-carboxylate
CID 65315678
methyl 3-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]furan-2-carboxylate
CID 103922966
methyl 3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]furan-2-carboxylate
CID 103923151
methyl 3-[(phenylmethoxyamino)methyl]furan-2-carboxylate
CID 82709261
2-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 103251231
methyl 3-[[[(2R)-4-hydroxybutan-2-yl]amino]methyl]furan-2-carboxylate
CID 103923910
methyl 3-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]furan-2-carboxylate
CID 81402967
methyl 3-[[(2-methyl-1-thiophen-2-ylpropyl)amino]methyl]furan-2-carboxylate
CID 43234822
(2S)-2-[(2-methylphenyl)methylamino]-3-phenylpropan-1-ol
CID 102610215
4-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103251242
methyl 3-[[1-(dimethylamino)propan-2-ylamino]methyl]furan-2-carboxylate
CID 82945092
(2S)-2-[(2-chlorophenyl)methylamino]-3-phenylpropan-1-ol
CID 6612703

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]furan-2-carboxylate (CID 102673425) is methyl 3-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]furan-2-carboxylate is COC(=O)c1occc1CN[C@H](CO)Cc1ccccc1.
What is the InChIKey of methyl 3-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]furan-2-carboxylate?
The InChIKey is XAXUBYUNESAVKN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19NO4/c1-20-16(19)15-13(7-8-21-15)10-17-14(11-18)9-12-5-3-2-4-6-12/h2-8,14,17-18H,9-11H2,1H3/t14-/m0/s1.
What are the key properties of methyl 3-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]furan-2-carboxylate?
methyl 3-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]furan-2-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]furan-2-carboxylate is sourced from PubChem (CID 102673425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).