About ethyl 3-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]propanoate
ethyl 3-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]propanoate (PubChem CID 143944033) has the molecular formula C33H40FNO4
and a molecular weight of 533.68 g/mol. Its IUPAC name is ethyl 3-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]propanoate.
Molecular Properties
| Compound Name | ethyl 3-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]propanoate |
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| PubChem CID | 143944033 |
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| Molecular Formula | C33H40FNO4 |
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| Molecular Weight | 533.68 g/mol |
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| Exact Mass | 533.29 |
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| IUPAC Name | ethyl 3-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]propanoate |
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| SMILES | CCOC(=O)CCc1ccc([C@@H]2CCC(N(C(=O)OC(C)(C)C)[C@H](C)c3ccc(F)c4ccccc34)C2)cc1 |
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| InChI | InChI=1S/C33H40FNO4/c1-6-38-31(36)20-13-23-11-14-24(15-12-23)25-16-17-26(21-25)35(32(37)39-33(3,4)5)22(2)27-18-19-30(34)29-10-8-7-9-28(27)29/h7-12,14-15,18-19,22,25-26H,6,13,16-17,20-21H2,1-5H3/t22-,25-,26?/m1/s1 |
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| InChIKey | UEICXCDPMAVTFO-NQXVELOOSA-N |
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| XLogP | 8.11 |
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| TPSA | 55.84 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 533.68 |
| LogP ≤ 5 | 8.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 3-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]propanoate (CID 143944033) is ethyl 3-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]propanoate is CCOC(=O)CCc1ccc([C@@H]2CCC(N(C(=O)OC(C)(C)C)[C@H](C)c3ccc(F)c4ccccc34)C2)cc1.
What is the InChIKey of ethyl 3-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]propanoate?
The InChIKey is UEICXCDPMAVTFO-NQXVELOOSA-N. The full InChI is InChI=1S/C33H40FNO4/c1-6-38-31(36)20-13-23-11-14-24(15-12-23)25-16-17-26(21-25)35(32(37)39-33(3,4)5)22(2)27-18-19-30(34)29-10-8-7-9-28(27)29/h7-12,14-15,18-19,22,25-26H,6,13,16-17,20-21H2,1-5H3/t22-,25-,26?/m1/s1.
What are the key properties of ethyl 3-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]propanoate?
ethyl 3-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]propanoate has a molecular weight of 533.68 g/mol, XLogP of 8.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]propanoate is sourced from PubChem (CID 143944033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).