tert-butyl 4-[2-[4-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethynyl]piperidine-1-carboxylate

C22H30ClN3O4 — CID 90408676

About tert-butyl 4-[2-[4-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethynyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethynyl]piperidine-1-carboxylate (PubChem CID 90408676) has the molecular formula C22H30ClN3O4 and a molecular weight of 435.95 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethynyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[4-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethynyl]piperidine-1-carboxylate
• PubChem CID: 90408676
• Molecular Formula: C22H30ClN3O4
• Molecular Weight: 435.95 g/mol
• Exact Mass: 435.19
• IUPAC Name: tert-butyl 4-[2-[4-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethynyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1nccc(Cl)c1C#CC1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C22H30ClN3O4/c1-21(2,3)29-19(27)25-18-16(17(23)9-12-24-18)8-7-15-10-13-26(14-11-15)20(28)30-22(4,5)6/h9,12,15H,10-11,13-14H2,1-6H3,(H,24,25,27)
• InChIKey: VJACGYKYGLXTOY-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.95
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethynyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[4-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethynyl]piperidine-1-carboxylate (CID 90408676) is tert-butyl 4-[2-[4-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethynyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[4-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethynyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[4-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethynyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)Nc1nccc(Cl)c1C#CC1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[2-[4-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethynyl]piperidine-1-carboxylate?

The InChIKey is VJACGYKYGLXTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O4/c1-21(2,3)29-19(27)25-18-16(17(23)9-12-24-18)8-7-15-10-13-26(14-11-15)20(28)30-22(4,5)6/h9,12,15H,10-11,13-14H2,1-6H3,(H,24,25,27).

What are the key properties of tert-butyl 4-[2-[4-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethynyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[4-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethynyl]piperidine-1-carboxylate has a molecular weight of 435.95 g/mol, XLogP of 5.08, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[4-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethynyl]piperidine-1-carboxylate is sourced from PubChem (CID 90408676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).