tert-butyl N-[(1S)-1-[2-(6-carbonochloridoyl-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamate

C26H24ClN3O4 — CID 86675997

About tert-butyl N-[(1S)-1-[2-(6-carbonochloridoyl-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamate

tert-butyl N-[(1S)-1-[2-(6-carbonochloridoyl-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamate (PubChem CID 86675997) has the molecular formula C26H24ClN3O4 and a molecular weight of 477.95 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[2-(6-carbonochloridoyl-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-[2-(6-carbonochloridoyl-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamate
• PubChem CID: 86675997
• Molecular Formula: C26H24ClN3O4
• Molecular Weight: 477.95 g/mol
• Exact Mass: 477.15
• IUPAC Name: tert-butyl N-[(1S)-1-[2-(6-carbonochloridoyl-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccn1)c1ccccc1-c1noc2cc(C(=O)Cl)ccc12
• InChI: InChI=1S/C26H24ClN3O4/c1-26(2,3)33-25(32)29-21(15-17-8-6-7-13-28-17)18-9-4-5-10-19(18)23-20-12-11-16(24(27)31)14-22(20)34-30-23/h4-14,21H,15H2,1-3H3,(H,29,32)/t21-/m0/s1
• InChIKey: HWISSKMDDYLWKM-NRFANRHFSA-N
• XLogP: 6.08
• TPSA: 94.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.95
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[2-(6-carbonochloridoyl-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-[2-(6-carbonochloridoyl-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamate (CID 86675997) is tert-butyl N-[(1S)-1-[2-(6-carbonochloridoyl-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-1-[2-(6-carbonochloridoyl-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-1-[2-(6-carbonochloridoyl-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccn1)c1ccccc1-c1noc2cc(C(=O)Cl)ccc12.

What is the InChIKey of tert-butyl N-[(1S)-1-[2-(6-carbonochloridoyl-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamate?

The InChIKey is HWISSKMDDYLWKM-NRFANRHFSA-N. The full InChI is InChI=1S/C26H24ClN3O4/c1-26(2,3)33-25(32)29-21(15-17-8-6-7-13-28-17)18-9-4-5-10-19(18)23-20-12-11-16(24(27)31)14-22(20)34-30-23/h4-14,21H,15H2,1-3H3,(H,29,32)/t21-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-1-[2-(6-carbonochloridoyl-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamate?

tert-butyl N-[(1S)-1-[2-(6-carbonochloridoyl-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamate has a molecular weight of 477.95 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-[2-(6-carbonochloridoyl-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamate is sourced from PubChem (CID 86675997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).