ethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2-fluorophenyl)methyl]phenyl]propanoate

C33H34FNO2 — CID 175492581

IUPACethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2-fluorophenyl)methyl]phenyl]propanoate
SMILESCCOC(=O)CC(c1cccc(Cc2ccccc2F)c1)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C33H34FNO2/c1-3-37-33(36)23-32(30-19-12-15-27(22-30)21-29-18-10-11-20-31(29)34)35(24-26-13-6-4-7-14-26)25(2)28-16-8-5-9-17-28/h4-20,22,25,32H,3,21,23-24H2,1-2H3/t25-,32?/m1/s1
InChIKeyLNIWPHXUIHEYON-LYYPKXFYSA-N
MW495.64 g/mol
LogP7.67
Rot. Bonds11

About ethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2-fluorophenyl)methyl]phenyl]propanoate

ethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2-fluorophenyl)methyl]phenyl]propanoate (PubChem CID 175492581) has the molecular formula C33H34FNO2 and a molecular weight of 495.64 g/mol. Its IUPAC name is ethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2-fluorophenyl)methyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2-fluorophenyl)methyl]phenyl]propanoate
PubChem CID175492581
Molecular FormulaC33H34FNO2
Molecular Weight495.64 g/mol
Exact Mass495.26
IUPAC Nameethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2-fluorophenyl)methyl]phenyl]propanoate
SMILESCCOC(=O)CC(c1cccc(Cc2ccccc2F)c1)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C33H34FNO2/c1-3-37-33(36)23-32(30-19-12-15-27(22-30)21-29-18-10-11-20-31(29)34)35(24-26-13-6-4-7-14-26)25(2)28-16-8-5-9-17-28/h4-20,22,25,32H,3,21,23-24H2,1-2H3/t25-,32?/m1/s1
InChIKeyLNIWPHXUIHEYON-LYYPKXFYSA-N
XLogP7.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.64
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2-fluorophenyl)methyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2-fluorophenyl)methyl]phenyl]propanoate (CID 175492581) is ethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2-fluorophenyl)methyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2-fluorophenyl)methyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2-fluorophenyl)methyl]phenyl]propanoate is CCOC(=O)CC(c1cccc(Cc2ccccc2F)c1)N(Cc1ccccc1)[C@H](C)c1ccccc1.
What is the InChIKey of ethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2-fluorophenyl)methyl]phenyl]propanoate?
The InChIKey is LNIWPHXUIHEYON-LYYPKXFYSA-N. The full InChI is InChI=1S/C33H34FNO2/c1-3-37-33(36)23-32(30-19-12-15-27(22-30)21-29-18-10-11-20-31(29)34)35(24-26-13-6-4-7-14-26)25(2)28-16-8-5-9-17-28/h4-20,22,25,32H,3,21,23-24H2,1-2H3/t25-,32?/m1/s1.
What are the key properties of ethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2-fluorophenyl)methyl]phenyl]propanoate?
ethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2-fluorophenyl)methyl]phenyl]propanoate has a molecular weight of 495.64 g/mol, XLogP of 7.67, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2-fluorophenyl)methyl]phenyl]propanoate is sourced from PubChem (CID 175492581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).