tert-butyl 4-[2-[7-methyl-6-(prop-1-en-2-ylamino)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;ethane;prop-1-ene

C28H45N3O3 — CID 143570526

About tert-butyl 4-[2-[7-methyl-6-(prop-1-en-2-ylamino)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;ethane;prop-1-ene

tert-butyl 4-[2-[7-methyl-6-(prop-1-en-2-ylamino)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;ethane;prop-1-ene (PubChem CID 143570526) has the molecular formula C28H45N3O3 and a molecular weight of 471.69 g/mol. Its IUPAC name is tert-butyl 4-[2-[7-methyl-6-(prop-1-en-2-ylamino)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;ethane;prop-1-ene.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[7-methyl-6-(prop-1-en-2-ylamino)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;ethane;prop-1-ene
• PubChem CID: 143570526
• Molecular Formula: C28H45N3O3
• Molecular Weight: 471.69 g/mol
• Exact Mass: 471.35
• IUPAC Name: tert-butyl 4-[2-[7-methyl-6-(prop-1-en-2-ylamino)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;ethane;prop-1-ene
• SMILES: C=C(C)Nc1ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc2c1C.C=CC.CC
• InChI: InChI=1S/C23H33N3O3.C3H6.C2H6/c1-15(2)24-19-10-8-18-20(25-29-21(18)16(19)3)9-7-17-11-13-26(14-12-17)22(27)28-23(4,5)6;1-3-2;1-2/h8,10,17,24H,1,7,9,11-14H2,2-6H3;3H,1H2,2H3;1-2H3
• InChIKey: VZPCAUKFAPDMKQ-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.69
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[7-methyl-6-(prop-1-en-2-ylamino)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;ethane;prop-1-ene?

The IUPAC name of tert-butyl 4-[2-[7-methyl-6-(prop-1-en-2-ylamino)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;ethane;prop-1-ene (CID 143570526) is tert-butyl 4-[2-[7-methyl-6-(prop-1-en-2-ylamino)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;ethane;prop-1-ene.

What is the SMILES notation for tert-butyl 4-[2-[7-methyl-6-(prop-1-en-2-ylamino)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;ethane;prop-1-ene?

The canonical SMILES for tert-butyl 4-[2-[7-methyl-6-(prop-1-en-2-ylamino)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;ethane;prop-1-ene is C=C(C)Nc1ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc2c1C.C=CC.CC.

What is the InChIKey of tert-butyl 4-[2-[7-methyl-6-(prop-1-en-2-ylamino)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;ethane;prop-1-ene?

The InChIKey is VZPCAUKFAPDMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3.C3H6.C2H6/c1-15(2)24-19-10-8-18-20(25-29-21(18)16(19)3)9-7-17-11-13-26(14-12-17)22(27)28-23(4,5)6;1-3-2;1-2/h8,10,17,24H,1,7,9,11-14H2,2-6H3;3H,1H2,2H3;1-2H3.

What are the key properties of tert-butyl 4-[2-[7-methyl-6-(prop-1-en-2-ylamino)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;ethane;prop-1-ene?

tert-butyl 4-[2-[7-methyl-6-(prop-1-en-2-ylamino)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;ethane;prop-1-ene has a molecular weight of 471.69 g/mol, XLogP of 7.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[7-methyl-6-(prop-1-en-2-ylamino)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;ethane;prop-1-ene is sourced from PubChem (CID 143570526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).