tert-butyl N-[(2S)-4-[3-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-2-pyridinyl]but-3-yn-2-yl]carbamate

C23H38N2O4Si — CID 71068168

About tert-butyl N-[(2S)-4-[3-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-2-pyridinyl]but-3-yn-2-yl]carbamate

tert-butyl N-[(2S)-4-[3-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-2-pyridinyl]but-3-yn-2-yl]carbamate (PubChem CID 71068168) has the molecular formula C23H38N2O4Si and a molecular weight of 434.65 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-[3-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-2-pyridinyl]but-3-yn-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-4-[3-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-2-pyridinyl]but-3-yn-2-yl]carbamate
• PubChem CID: 71068168
• Molecular Formula: C23H38N2O4Si
• Molecular Weight: 434.65 g/mol
• Exact Mass: 434.26
• IUPAC Name: tert-butyl N-[(2S)-4-[3-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-2-pyridinyl]but-3-yn-2-yl]carbamate
• SMILES: C[C@H](CO[Si](C)(C)C(C)(C)C)Oc1cccnc1C#C[C@H](C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H38N2O4Si/c1-17(25-21(26)29-22(3,4)5)13-14-19-20(12-11-15-24-19)28-18(2)16-27-30(9,10)23(6,7)8/h11-12,15,17-18H,16H2,1-10H3,(H,25,26)/t17-,18+/m0/s1
• InChIKey: FUPIWPGGMSINOY-ZWKOTPCHSA-N
• XLogP: 5.14
• TPSA: 69.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.65
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-[3-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-2-pyridinyl]but-3-yn-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-4-[3-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-2-pyridinyl]but-3-yn-2-yl]carbamate (CID 71068168) is tert-butyl N-[(2S)-4-[3-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-2-pyridinyl]but-3-yn-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-4-[3-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-2-pyridinyl]but-3-yn-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-4-[3-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-2-pyridinyl]but-3-yn-2-yl]carbamate is C[C@H](CO[Si](C)(C)C(C)(C)C)Oc1cccnc1C#C[C@H](C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-4-[3-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-2-pyridinyl]but-3-yn-2-yl]carbamate?

The InChIKey is FUPIWPGGMSINOY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H38N2O4Si/c1-17(25-21(26)29-22(3,4)5)13-14-19-20(12-11-15-24-19)28-18(2)16-27-30(9,10)23(6,7)8/h11-12,15,17-18H,16H2,1-10H3,(H,25,26)/t17-,18+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-4-[3-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-2-pyridinyl]but-3-yn-2-yl]carbamate?

tert-butyl N-[(2S)-4-[3-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-2-pyridinyl]but-3-yn-2-yl]carbamate has a molecular weight of 434.65 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-4-[3-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-2-pyridinyl]but-3-yn-2-yl]carbamate is sourced from PubChem (CID 71068168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).