ethyl 3-[6-[[(3R)-1-(1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate

C28H33N3O5 — CID 90710080

About ethyl 3-[6-[[(3R)-1-(1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate

ethyl 3-[6-[[(3R)-1-(1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate (PubChem CID 90710080) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is ethyl 3-[6-[[(3R)-1-(1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl 3-[6-[[(3R)-1-(1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate
• PubChem CID: 90710080
• Molecular Formula: C28H33N3O5
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.24
• IUPAC Name: ethyl 3-[6-[[(3R)-1-(1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate
• SMILES: CCOC(=O)C=Cc1ccc(N(C(=O)OC(C)(C)C)[C@@H]2CCN(Cc3ccc4occc4c3)C2)nc1
• InChI: InChI=1S/C28H33N3O5/c1-5-34-26(32)11-8-20-7-10-25(29-17-20)31(27(33)36-28(2,3)4)23-12-14-30(19-23)18-21-6-9-24-22(16-21)13-15-35-24/h6-11,13,15-17,23H,5,12,14,18-19H2,1-4H3/t23-/m1/s1
• InChIKey: YDRDURIASJAKJR-HSZRJFAPSA-N
• XLogP: 5.42
• TPSA: 85.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-[[(3R)-1-(1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate?

The IUPAC name of ethyl 3-[6-[[(3R)-1-(1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate (CID 90710080) is ethyl 3-[6-[[(3R)-1-(1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate.

What is the SMILES notation for ethyl 3-[6-[[(3R)-1-(1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate?

The canonical SMILES for ethyl 3-[6-[[(3R)-1-(1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(N(C(=O)OC(C)(C)C)[C@@H]2CCN(Cc3ccc4occc4c3)C2)nc1.

What is the InChIKey of ethyl 3-[6-[[(3R)-1-(1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate?

The InChIKey is YDRDURIASJAKJR-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-5-34-26(32)11-8-20-7-10-25(29-17-20)31(27(33)36-28(2,3)4)23-12-14-30(19-23)18-21-6-9-24-22(16-21)13-15-35-24/h6-11,13,15-17,23H,5,12,14,18-19H2,1-4H3/t23-/m1/s1.

What are the key properties of ethyl 3-[6-[[(3R)-1-(1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate?

ethyl 3-[6-[[(3R)-1-(1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate has a molecular weight of 491.59 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[6-[[(3R)-1-(1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 90710080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).