tert-butyl 8-(3-aminopropyl)-3-chloro-2-(3-ethylphenyl)-8-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,3'-piperidine]-1'-carboxylate

C28H37ClN2O3 — CID 163803805

About tert-butyl 8-(3-aminopropyl)-3-chloro-2-(3-ethylphenyl)-8-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,3'-piperidine]-1'-carboxylate

tert-butyl 8-(3-aminopropyl)-3-chloro-2-(3-ethylphenyl)-8-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,3'-piperidine]-1'-carboxylate (PubChem CID 163803805) has the molecular formula C28H37ClN2O3 and a molecular weight of 485.07 g/mol. Its IUPAC name is tert-butyl 8-(3-aminopropyl)-3-chloro-2-(3-ethylphenyl)-8-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,3'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-(3-aminopropyl)-3-chloro-2-(3-ethylphenyl)-8-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,3'-piperidine]-1'-carboxylate
• PubChem CID: 163803805
• Molecular Formula: C28H37ClN2O3
• Molecular Weight: 485.07 g/mol
• Exact Mass: 484.25
• IUPAC Name: tert-butyl 8-(3-aminopropyl)-3-chloro-2-(3-ethylphenyl)-8-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,3'-piperidine]-1'-carboxylate
• SMILES: CCc1cccc(-c2c(Cl)ccc3c2C(O)(CCCN)C32CCCN(C(=O)OC(C)(C)C)C2)c1
• InChI: InChI=1S/C28H37ClN2O3/c1-5-19-9-6-10-20(17-19)23-22(29)12-11-21-24(23)28(33,14-7-15-30)27(21)13-8-16-31(18-27)25(32)34-26(2,3)4/h6,9-12,17,33H,5,7-8,13-16,18,30H2,1-4H3
• InChIKey: NHGLUKLKSGTPJQ-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 75.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.07
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(3-aminopropyl)-3-chloro-2-(3-ethylphenyl)-8-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,3'-piperidine]-1'-carboxylate?

The IUPAC name of tert-butyl 8-(3-aminopropyl)-3-chloro-2-(3-ethylphenyl)-8-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,3'-piperidine]-1'-carboxylate (CID 163803805) is tert-butyl 8-(3-aminopropyl)-3-chloro-2-(3-ethylphenyl)-8-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,3'-piperidine]-1'-carboxylate.

What is the SMILES notation for tert-butyl 8-(3-aminopropyl)-3-chloro-2-(3-ethylphenyl)-8-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,3'-piperidine]-1'-carboxylate?

The canonical SMILES for tert-butyl 8-(3-aminopropyl)-3-chloro-2-(3-ethylphenyl)-8-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,3'-piperidine]-1'-carboxylate is CCc1cccc(-c2c(Cl)ccc3c2C(O)(CCCN)C32CCCN(C(=O)OC(C)(C)C)C2)c1.

What is the InChIKey of tert-butyl 8-(3-aminopropyl)-3-chloro-2-(3-ethylphenyl)-8-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,3'-piperidine]-1'-carboxylate?

The InChIKey is NHGLUKLKSGTPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN2O3/c1-5-19-9-6-10-20(17-19)23-22(29)12-11-21-24(23)28(33,14-7-15-30)27(21)13-8-16-31(18-27)25(32)34-26(2,3)4/h6,9-12,17,33H,5,7-8,13-16,18,30H2,1-4H3.

What are the key properties of tert-butyl 8-(3-aminopropyl)-3-chloro-2-(3-ethylphenyl)-8-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,3'-piperidine]-1'-carboxylate?

tert-butyl 8-(3-aminopropyl)-3-chloro-2-(3-ethylphenyl)-8-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,3'-piperidine]-1'-carboxylate has a molecular weight of 485.07 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-(3-aminopropyl)-3-chloro-2-(3-ethylphenyl)-8-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,3'-piperidine]-1'-carboxylate is sourced from PubChem (CID 163803805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).