[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate

C22H30ClNO5 — CID 7804850

About [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate

[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate (PubChem CID 7804850) has the molecular formula C22H30ClNO5 and a molecular weight of 423.94 g/mol. Its IUPAC name is [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
• PubChem CID: 7804850
• Molecular Formula: C22H30ClNO5
• Molecular Weight: 423.94 g/mol
• Exact Mass: 423.18
• IUPAC Name: [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
• SMILES: COc1cc(/C=C/C(=O)OCC(=O)N2[C@H](C)CCC[C@H]2C)cc(Cl)c1OC(C)C
• InChI: InChI=1S/C22H30ClNO5/c1-14(2)29-22-18(23)11-17(12-19(22)27-5)9-10-21(26)28-13-20(25)24-15(3)7-6-8-16(24)4/h9-12,14-16H,6-8,13H2,1-5H3/b10-9+/t15-,16-/m1/s1
• InChIKey: BHKLTNPNJCYQEA-UETGSQEOSA-N
• XLogP: 4.48
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.94
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?

The IUPAC name of [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate (CID 7804850) is [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate.

What is the SMILES notation for [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?

The canonical SMILES for [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)N2[C@H](C)CCC[C@H]2C)cc(Cl)c1OC(C)C.

What is the InChIKey of [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?

The InChIKey is BHKLTNPNJCYQEA-UETGSQEOSA-N. The full InChI is InChI=1S/C22H30ClNO5/c1-14(2)29-22-18(23)11-17(12-19(22)27-5)9-10-21(26)28-13-20(25)24-15(3)7-6-8-16(24)4/h9-12,14-16H,6-8,13H2,1-5H3/b10-9+/t15-,16-/m1/s1.

What are the key properties of [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?

[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate has a molecular weight of 423.94 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate is sourced from PubChem (CID 7804850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).