3-[6-[[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid

C25H31N3O5 — CID 68959119

About 3-[6-[[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid

3-[6-[[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 68959119) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is 3-[6-[[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[6-[[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
• PubChem CID: 68959119
• Molecular Formula: C25H31N3O5
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.23
• IUPAC Name: 3-[6-[[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
• SMILES: COc1cccc(CN2CC[C@@H](N(C(=O)OC(C)(C)C)c3ccc(C=CC(=O)O)cn3)C2)c1
• InChI: InChI=1S/C25H31N3O5/c1-25(2,3)33-24(31)28(22-10-8-18(15-26-22)9-11-23(29)30)20-12-13-27(17-20)16-19-6-5-7-21(14-19)32-4/h5-11,14-15,20H,12-13,16-17H2,1-4H3,(H,29,30)/t20-/m1/s1
• InChIKey: XZYPWFZKJXANDV-HXUWFJFHSA-N
• XLogP: 4.20
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid?

The IUPAC name of 3-[6-[[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid (CID 68959119) is 3-[6-[[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid.

What is the SMILES notation for 3-[6-[[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid?

The canonical SMILES for 3-[6-[[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid is COc1cccc(CN2CC[C@@H](N(C(=O)OC(C)(C)C)c3ccc(C=CC(=O)O)cn3)C2)c1.

What is the InChIKey of 3-[6-[[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid?

The InChIKey is XZYPWFZKJXANDV-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-25(2,3)33-24(31)28(22-10-8-18(15-26-22)9-11-23(29)30)20-12-13-27(17-20)16-19-6-5-7-21(14-19)32-4/h5-11,14-15,20H,12-13,16-17H2,1-4H3,(H,29,30)/t20-/m1/s1.

What are the key properties of 3-[6-[[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid?

3-[6-[[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 453.54 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 68959119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).