ethyl (E)-3-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]prop-2-enoate

C33H38FNO4 — CID 143944047

About ethyl (E)-3-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]prop-2-enoate

ethyl (E)-3-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]prop-2-enoate (PubChem CID 143944047) has the molecular formula C33H38FNO4 and a molecular weight of 531.67 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]prop-2-enoate
• PubChem CID: 143944047
• Molecular Formula: C33H38FNO4
• Molecular Weight: 531.67 g/mol
• Exact Mass: 531.28
• IUPAC Name: ethyl (E)-3-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1ccc([C@@H]2CCC(N(C(=O)OC(C)(C)C)[C@H](C)c3ccc(F)c4ccccc34)C2)cc1
• InChI: InChI=1S/C33H38FNO4/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/h7-15,18-20,22,25-26H,6,16-17,21H2,1-5H3/b20-13+/t22-,25-,26?/m1/s1
• InChIKey: DOYDCYJWDIXELW-YSDODMNUSA-N
• XLogP: 8.19
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.67
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]prop-2-enoate (CID 143944047) is ethyl (E)-3-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc([C@@H]2CCC(N(C(=O)OC(C)(C)C)[C@H](C)c3ccc(F)c4ccccc34)C2)cc1.

What is the InChIKey of ethyl (E)-3-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]prop-2-enoate?

The InChIKey is DOYDCYJWDIXELW-YSDODMNUSA-N. The full InChI is InChI=1S/C33H38FNO4/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/h7-15,18-20,22,25-26H,6,16-17,21H2,1-5H3/b20-13+/t22-,25-,26?/m1/s1.

What are the key properties of ethyl (E)-3-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]prop-2-enoate?

ethyl (E)-3-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]prop-2-enoate has a molecular weight of 531.67 g/mol, XLogP of 8.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]prop-2-enoate is sourced from PubChem (CID 143944047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).