ethyl 3-(1-benzofuran-6-yl)-3-[methyl-[(1R)-1-phenylethyl]amino]propanoate

C22H25NO3 — CID 163785752

IUPACethyl 3-(1-benzofuran-6-yl)-3-[methyl-[(1R)-1-phenylethyl]amino]propanoate
SMILESCCOC(=O)CC(c1ccc2ccoc2c1)N(C)[C@H](C)c1ccccc1
InChIInChI=1S/C22H25NO3/c1-4-25-22(24)15-20(19-11-10-18-12-13-26-21(18)14-19)23(3)16(2)17-8-6-5-7-9-17/h5-14,16,20H,4,15H2,1-3H3/t16-,20?/m1/s1
InChIKeyMSJIOVBHCAVPAU-QRIPLOBPSA-N
MW351.45 g/mol
LogP5.12
Rot. Bonds7

About ethyl 3-(1-benzofuran-6-yl)-3-[methyl-[(1R)-1-phenylethyl]amino]propanoate

ethyl 3-(1-benzofuran-6-yl)-3-[methyl-[(1R)-1-phenylethyl]amino]propanoate (PubChem CID 163785752) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is ethyl 3-(1-benzofuran-6-yl)-3-[methyl-[(1R)-1-phenylethyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-(1-benzofuran-6-yl)-3-[methyl-[(1R)-1-phenylethyl]amino]propanoate
PubChem CID163785752
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Nameethyl 3-(1-benzofuran-6-yl)-3-[methyl-[(1R)-1-phenylethyl]amino]propanoate
SMILESCCOC(=O)CC(c1ccc2ccoc2c1)N(C)[C@H](C)c1ccccc1
InChIInChI=1S/C22H25NO3/c1-4-25-22(24)15-20(19-11-10-18-12-13-26-21(18)14-19)23(3)16(2)17-8-6-5-7-9-17/h5-14,16,20H,4,15H2,1-3H3/t16-,20?/m1/s1
InChIKeyMSJIOVBHCAVPAU-QRIPLOBPSA-N
XLogP5.12
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.45
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 2-(1-benzofuran-6-yl)propanedioate
CID 166892758
ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate
CID 10950163
ethyl 3-[benzyl(1-phenylethyl)amino]-3-(4-ethoxy-3-fluorophenyl)propanoate
CID 57131511
ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-naphthalen-1-ylpropanoate
CID 46837972
ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,6-dimethylphenyl)-4-methylphenyl]propanoate
CID 151016640
ethyl 3-[ethoxycarbonyl(ethyl)amino]-3-phenylpropanoate
CID 134521272
ethyl 4-nitroso-3-phenylpentanoate
CID 91897581
ethyl (3S)-3-amino-3-(4-phenylphenyl)propanoate
CID 29059678
ethyl 3-(dimethylamino)-3-(2-methylphenyl)propanoate
CID 64540717
ethyl (3S)-3-amino-3-(3-phenylphenyl)propanoate
CID 140935655
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
ethyl (3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]butanoate
CID 11161693

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-benzofuran-6-yl)-3-[methyl-[(1R)-1-phenylethyl]amino]propanoate?
The IUPAC name of ethyl 3-(1-benzofuran-6-yl)-3-[methyl-[(1R)-1-phenylethyl]amino]propanoate (CID 163785752) is ethyl 3-(1-benzofuran-6-yl)-3-[methyl-[(1R)-1-phenylethyl]amino]propanoate.
What is the SMILES notation for ethyl 3-(1-benzofuran-6-yl)-3-[methyl-[(1R)-1-phenylethyl]amino]propanoate?
The canonical SMILES for ethyl 3-(1-benzofuran-6-yl)-3-[methyl-[(1R)-1-phenylethyl]amino]propanoate is CCOC(=O)CC(c1ccc2ccoc2c1)N(C)[C@H](C)c1ccccc1.
What is the InChIKey of ethyl 3-(1-benzofuran-6-yl)-3-[methyl-[(1R)-1-phenylethyl]amino]propanoate?
The InChIKey is MSJIOVBHCAVPAU-QRIPLOBPSA-N. The full InChI is InChI=1S/C22H25NO3/c1-4-25-22(24)15-20(19-11-10-18-12-13-26-21(18)14-19)23(3)16(2)17-8-6-5-7-9-17/h5-14,16,20H,4,15H2,1-3H3/t16-,20?/m1/s1.
What are the key properties of ethyl 3-(1-benzofuran-6-yl)-3-[methyl-[(1R)-1-phenylethyl]amino]propanoate?
ethyl 3-(1-benzofuran-6-yl)-3-[methyl-[(1R)-1-phenylethyl]amino]propanoate has a molecular weight of 351.45 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-benzofuran-6-yl)-3-[methyl-[(1R)-1-phenylethyl]amino]propanoate is sourced from PubChem (CID 163785752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).