tert-butyl N-[(2R)-3-methyl-1-oxo-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxyethyl]piperidin-1-yl]butan-2-yl]carbamate

C27H45BN4O6 — CID 99884559

About tert-butyl N-[(2R)-3-methyl-1-oxo-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxyethyl]piperidin-1-yl]butan-2-yl]carbamate

tert-butyl N-[(2R)-3-methyl-1-oxo-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxyethyl]piperidin-1-yl]butan-2-yl]carbamate (PubChem CID 99884559) has the molecular formula C27H45BN4O6 and a molecular weight of 532.49 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-methyl-1-oxo-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxyethyl]piperidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-3-methyl-1-oxo-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxyethyl]piperidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 99884559
• Molecular Formula: C27H45BN4O6
• Molecular Weight: 532.49 g/mol
• Exact Mass: 532.34
• IUPAC Name: tert-butyl N-[(2R)-3-methyl-1-oxo-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxyethyl]piperidin-1-yl]butan-2-yl]carbamate
• SMILES: CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(CCOc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1
• InChI: InChI=1S/C27H45BN4O6/c1-18(2)21(31-24(34)36-25(3,4)5)22(33)32-13-10-19(11-14-32)12-15-35-23-29-16-20(17-30-23)28-37-26(6,7)27(8,9)38-28/h16-19,21H,10-15H2,1-9H3,(H,31,34)/t21-/m1/s1
• InChIKey: SLCSXBILBMVFLJ-OAQYLSRUSA-N
• XLogP: 3.33
• TPSA: 112.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.49
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3-methyl-1-oxo-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxyethyl]piperidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-3-methyl-1-oxo-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxyethyl]piperidin-1-yl]butan-2-yl]carbamate (CID 99884559) is tert-butyl N-[(2R)-3-methyl-1-oxo-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxyethyl]piperidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-3-methyl-1-oxo-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxyethyl]piperidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-3-methyl-1-oxo-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxyethyl]piperidin-1-yl]butan-2-yl]carbamate is CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(CCOc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.

What is the InChIKey of tert-butyl N-[(2R)-3-methyl-1-oxo-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxyethyl]piperidin-1-yl]butan-2-yl]carbamate?

The InChIKey is SLCSXBILBMVFLJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H45BN4O6/c1-18(2)21(31-24(34)36-25(3,4)5)22(33)32-13-10-19(11-14-32)12-15-35-23-29-16-20(17-30-23)28-37-26(6,7)27(8,9)38-28/h16-19,21H,10-15H2,1-9H3,(H,31,34)/t21-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-3-methyl-1-oxo-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxyethyl]piperidin-1-yl]butan-2-yl]carbamate?

tert-butyl N-[(2R)-3-methyl-1-oxo-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxyethyl]piperidin-1-yl]butan-2-yl]carbamate has a molecular weight of 532.49 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-3-methyl-1-oxo-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxyethyl]piperidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 99884559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).