ethyl 5-[2-[(2R,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate

C34H46FNO6 — CID 158403889

About ethyl 5-[2-[(2R,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate

ethyl 5-[2-[(2R,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate (PubChem CID 158403889) has the molecular formula C34H46FNO6 and a molecular weight of 583.74 g/mol. Its IUPAC name is ethyl 5-[2-[(2R,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[2-[(2R,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate
• PubChem CID: 158403889
• Molecular Formula: C34H46FNO6
• Molecular Weight: 583.74 g/mol
• Exact Mass: 583.33
• IUPAC Name: ethyl 5-[2-[(2R,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate
• SMILES: CCOC(=O)c1cc2cc(CC(=O)[C@H]3[C@@H](C4CCC(OC)CC4)CCN3C(=O)C3CCC([C@H](C)CF)CC3)ccc2o1
• InChI: InChI=1S/C34H46FNO6/c1-4-41-34(39)31-19-26-17-22(5-14-30(26)42-31)18-29(37)32-28(24-10-12-27(40-3)13-11-24)15-16-36(32)33(38)25-8-6-23(7-9-25)21(2)20-35/h5,14,17,19,21,23-25,27-28,32H,4,6-13,15-16,18,20H2,1-3H3/t21-,23?,24?,25?,27?,28-,32-/m1/s1
• InChIKey: GYKZBFQSACMTDF-XXKSKCNLSA-N
• XLogP: 6.56
• TPSA: 86.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.74
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[(2R,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate?

The IUPAC name of ethyl 5-[2-[(2R,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate (CID 158403889) is ethyl 5-[2-[(2R,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate.

What is the SMILES notation for ethyl 5-[2-[(2R,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate?

The canonical SMILES for ethyl 5-[2-[(2R,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1cc2cc(CC(=O)[C@H]3[C@@H](C4CCC(OC)CC4)CCN3C(=O)C3CCC([C@H](C)CF)CC3)ccc2o1.

What is the InChIKey of ethyl 5-[2-[(2R,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate?

The InChIKey is GYKZBFQSACMTDF-XXKSKCNLSA-N. The full InChI is InChI=1S/C34H46FNO6/c1-4-41-34(39)31-19-26-17-22(5-14-30(26)42-31)18-29(37)32-28(24-10-12-27(40-3)13-11-24)15-16-36(32)33(38)25-8-6-23(7-9-25)21(2)20-35/h5,14,17,19,21,23-25,27-28,32H,4,6-13,15-16,18,20H2,1-3H3/t21-,23?,24?,25?,27?,28-,32-/m1/s1.

What are the key properties of ethyl 5-[2-[(2R,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate?

ethyl 5-[2-[(2R,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate has a molecular weight of 583.74 g/mol, XLogP of 6.56, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-[(2R,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 158403889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).