propan-2-yl (2S)-2-[5-bromo-2-ethenyl-4-[4-methyl-4-[(3-methylcyclobutyl)methyl]piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C28H43BrN2O3 — CID 135216404

About propan-2-yl (2S)-2-[5-bromo-2-ethenyl-4-[4-methyl-4-[(3-methylcyclobutyl)methyl]piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

propan-2-yl (2S)-2-[5-bromo-2-ethenyl-4-[4-methyl-4-[(3-methylcyclobutyl)methyl]piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 135216404) has the molecular formula C28H43BrN2O3 and a molecular weight of 535.57 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[5-bromo-2-ethenyl-4-[4-methyl-4-[(3-methylcyclobutyl)methyl]piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[5-bromo-2-ethenyl-4-[4-methyl-4-[(3-methylcyclobutyl)methyl]piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 135216404
• Molecular Formula: C28H43BrN2O3
• Molecular Weight: 535.57 g/mol
• Exact Mass: 534.25
• IUPAC Name: propan-2-yl (2S)-2-[5-bromo-2-ethenyl-4-[4-methyl-4-[(3-methylcyclobutyl)methyl]piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: C=Cc1ncc(Br)c(N2CCC(C)(CC3CC(C)C3)CC2)c1[C@H](OC(C)(C)C)C(=O)OC(C)C
• InChI: InChI=1S/C28H43BrN2O3/c1-9-22-23(25(34-27(5,6)7)26(32)33-18(2)3)24(21(29)17-30-22)31-12-10-28(8,11-13-31)16-20-14-19(4)15-20/h9,17-20,25H,1,10-16H2,2-8H3/t19?,20?,25-/m0/s1
• InChIKey: QZEHMYLYICDZLA-FGJIOPLASA-N
• XLogP: 7.34
• TPSA: 51.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.57
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[5-bromo-2-ethenyl-4-[4-methyl-4-[(3-methylcyclobutyl)methyl]piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of propan-2-yl (2S)-2-[5-bromo-2-ethenyl-4-[4-methyl-4-[(3-methylcyclobutyl)methyl]piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 135216404) is propan-2-yl (2S)-2-[5-bromo-2-ethenyl-4-[4-methyl-4-[(3-methylcyclobutyl)methyl]piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for propan-2-yl (2S)-2-[5-bromo-2-ethenyl-4-[4-methyl-4-[(3-methylcyclobutyl)methyl]piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for propan-2-yl (2S)-2-[5-bromo-2-ethenyl-4-[4-methyl-4-[(3-methylcyclobutyl)methyl]piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is C=Cc1ncc(Br)c(N2CCC(C)(CC3CC(C)C3)CC2)c1[C@H](OC(C)(C)C)C(=O)OC(C)C.

What is the InChIKey of propan-2-yl (2S)-2-[5-bromo-2-ethenyl-4-[4-methyl-4-[(3-methylcyclobutyl)methyl]piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is QZEHMYLYICDZLA-FGJIOPLASA-N. The full InChI is InChI=1S/C28H43BrN2O3/c1-9-22-23(25(34-27(5,6)7)26(32)33-18(2)3)24(21(29)17-30-22)31-12-10-28(8,11-13-31)16-20-14-19(4)15-20/h9,17-20,25H,1,10-16H2,2-8H3/t19?,20?,25-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[5-bromo-2-ethenyl-4-[4-methyl-4-[(3-methylcyclobutyl)methyl]piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

propan-2-yl (2S)-2-[5-bromo-2-ethenyl-4-[4-methyl-4-[(3-methylcyclobutyl)methyl]piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 535.57 g/mol, XLogP of 7.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[5-bromo-2-ethenyl-4-[4-methyl-4-[(3-methylcyclobutyl)methyl]piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 135216404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).