tert-butyl N-[1-[(3S)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-oxopropan-2-yl]carbamate

C24H40BN5O5 — CID 71633526

About tert-butyl N-[1-[(3S)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[(3S)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 71633526) has the molecular formula C24H40BN5O5 and a molecular weight of 489.43 g/mol. Its IUPAC name is tert-butyl N-[1-[(3S)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[(3S)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 71633526
• Molecular Formula: C24H40BN5O5
• Molecular Weight: 489.43 g/mol
• Exact Mass: 489.31
• IUPAC Name: tert-butyl N-[1-[(3S)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: CC(NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](N(C)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1
• InChI: InChI=1S/C24H40BN5O5/c1-16(28-21(32)33-22(2,3)4)19(31)30-12-10-11-18(15-30)29(9)20-26-13-17(14-27-20)25-34-23(5,6)24(7,8)35-25/h13-14,16,18H,10-12,15H2,1-9H3,(H,28,32)/t16?,18-/m0/s1
• InChIKey: YTIOHAGRLOMMEZ-DAFXYXGESA-N
• XLogP: 2.12
• TPSA: 106.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.43
LogP ≤ 5	2.12
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-[1-[(3S)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[(3S)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 71633526) is tert-butyl N-[1-[(3S)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[(3S)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-oxopropan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](N(C)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1.

What is the InChIKey of tert-butyl N-[1-[(3S)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is YTIOHAGRLOMMEZ-DAFXYXGESA-N. The full InChI is InChI=1S/C24H40BN5O5/c1-16(28-21(32)33-22(2,3)4)19(31)30-12-10-11-18(15-30)29(9)20-26-13-17(14-27-20)25-34-23(5,6)24(7,8)35-25/h13-14,16,18H,10-12,15H2,1-9H3,(H,28,32)/t16?,18-/m0/s1.

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

tert-butyl N-[1-[(3S)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 489.43 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[(3S)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 71633526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).