ethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-fluoro-3-(3-methoxyphenyl)phenyl]propanoate

C33H34FNO3 — CID 175563101

About ethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-fluoro-3-(3-methoxyphenyl)phenyl]propanoate

ethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-fluoro-3-(3-methoxyphenyl)phenyl]propanoate (PubChem CID 175563101) has the molecular formula C33H34FNO3 and a molecular weight of 511.64 g/mol. Its IUPAC name is ethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-fluoro-3-(3-methoxyphenyl)phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-fluoro-3-(3-methoxyphenyl)phenyl]propanoate
• PubChem CID: 175563101
• Molecular Formula: C33H34FNO3
• Molecular Weight: 511.64 g/mol
• Exact Mass: 511.25
• IUPAC Name: ethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-fluoro-3-(3-methoxyphenyl)phenyl]propanoate
• SMILES: CCOC(=O)CC(c1ccc(F)c(-c2cccc(OC)c2)c1)N(Cc1ccccc1)[C@H](C)c1ccccc1
• InChI: InChI=1S/C33H34FNO3/c1-4-38-33(36)22-32(28-18-19-31(34)30(21-28)27-16-11-17-29(20-27)37-3)35(23-25-12-7-5-8-13-25)24(2)26-14-9-6-10-15-26/h5-21,24,32H,4,22-23H2,1-3H3/t24-,32?/m1/s1
• InChIKey: YGVGWGIJSMWBMP-IFIVVKAWSA-N
• XLogP: 7.76
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.64
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-fluoro-3-(3-methoxyphenyl)phenyl]propanoate?

The IUPAC name of ethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-fluoro-3-(3-methoxyphenyl)phenyl]propanoate (CID 175563101) is ethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-fluoro-3-(3-methoxyphenyl)phenyl]propanoate.

What is the SMILES notation for ethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-fluoro-3-(3-methoxyphenyl)phenyl]propanoate?

The canonical SMILES for ethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-fluoro-3-(3-methoxyphenyl)phenyl]propanoate is CCOC(=O)CC(c1ccc(F)c(-c2cccc(OC)c2)c1)N(Cc1ccccc1)[C@H](C)c1ccccc1.

What is the InChIKey of ethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-fluoro-3-(3-methoxyphenyl)phenyl]propanoate?

The InChIKey is YGVGWGIJSMWBMP-IFIVVKAWSA-N. The full InChI is InChI=1S/C33H34FNO3/c1-4-38-33(36)22-32(28-18-19-31(34)30(21-28)27-16-11-17-29(20-27)37-3)35(23-25-12-7-5-8-13-25)24(2)26-14-9-6-10-15-26/h5-21,24,32H,4,22-23H2,1-3H3/t24-,32?/m1/s1.

What are the key properties of ethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-fluoro-3-(3-methoxyphenyl)phenyl]propanoate?

ethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-fluoro-3-(3-methoxyphenyl)phenyl]propanoate has a molecular weight of 511.64 g/mol, XLogP of 7.76, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-fluoro-3-(3-methoxyphenyl)phenyl]propanoate is sourced from PubChem (CID 175563101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).