tert-butyl N-[(2R)-1-oxo-1-[(3R)-3-[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propan-2-yl]carbamate

C25H42BN5O5 — CID 99884787

About tert-butyl N-[(2R)-1-oxo-1-[(3R)-3-[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propan-2-yl]carbamate

tert-butyl N-[(2R)-1-oxo-1-[(3R)-3-[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propan-2-yl]carbamate (PubChem CID 99884787) has the molecular formula C25H42BN5O5 and a molecular weight of 503.45 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-oxo-1-[(3R)-3-[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-oxo-1-[(3R)-3-[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propan-2-yl]carbamate
• PubChem CID: 99884787
• Molecular Formula: C25H42BN5O5
• Molecular Weight: 503.45 g/mol
• Exact Mass: 503.33
• IUPAC Name: tert-butyl N-[(2R)-1-oxo-1-[(3R)-3-[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propan-2-yl]carbamate
• SMILES: CC(C)N(c1ncc(B2OC(C)(C)C(C)(C)O2)cn1)[C@@H]1CCN(C(=O)[C@@H](C)NC(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C25H42BN5O5/c1-16(2)31(21-27-13-18(14-28-21)26-35-24(7,8)25(9,10)36-26)19-11-12-30(15-19)20(32)17(3)29-22(33)34-23(4,5)6/h13-14,16-17,19H,11-12,15H2,1-10H3,(H,29,33)/t17-,19-/m1/s1
• InChIKey: UZUCIJGKOKFAHF-IEBWSBKVSA-N
• XLogP: 2.50
• TPSA: 106.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.45
LogP ≤ 5	2.50
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)-1-oxo-1-[(3R)-3-[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-oxo-1-[(3R)-3-[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propan-2-yl]carbamate (CID 99884787) is tert-butyl N-[(2R)-1-oxo-1-[(3R)-3-[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2R)-1-oxo-1-[(3R)-3-[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propan-2-yl]carbamate is CC(C)N(c1ncc(B2OC(C)(C)C(C)(C)O2)cn1)[C@@H]1CCN(C(=O)[C@@H](C)NC(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl N-[(2R)-1-oxo-1-[(3R)-3-[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propan-2-yl]carbamate?

The InChIKey is UZUCIJGKOKFAHF-IEBWSBKVSA-N. The full InChI is InChI=1S/C25H42BN5O5/c1-16(2)31(21-27-13-18(14-28-21)26-35-24(7,8)25(9,10)36-26)19-11-12-30(15-19)20(32)17(3)29-22(33)34-23(4,5)6/h13-14,16-17,19H,11-12,15H2,1-10H3,(H,29,33)/t17-,19-/m1/s1.

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

tert-butyl N-[(2R)-1-oxo-1-[(3R)-3-[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propan-2-yl]carbamate has a molecular weight of 503.45 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-oxo-1-[(3R)-3-[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 99884787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).