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

C27H35ClN2O4 — CID 163894730

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

tert-butyl (7R,8R)-8-(3-aminopropyl)-3-chloro-2-(3-ethylphenyl)-8-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,2'-morpholine]-4'-carboxylate (PubChem CID 163894730) has the molecular formula C27H35ClN2O4 and a molecular weight of 487.04 g/mol. Its IUPAC name is tert-butyl (7R,8R)-8-(3-aminopropyl)-3-chloro-2-(3-ethylphenyl)-8-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,2'-morpholine]-4'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (7R,8R)-8-(3-aminopropyl)-3-chloro-2-(3-ethylphenyl)-8-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,2'-morpholine]-4'-carboxylate
• PubChem CID: 163894730
• Molecular Formula: C27H35ClN2O4
• Molecular Weight: 487.04 g/mol
• Exact Mass: 486.23
• IUPAC Name: tert-butyl (7R,8R)-8-(3-aminopropyl)-3-chloro-2-(3-ethylphenyl)-8-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,2'-morpholine]-4'-carboxylate
• SMILES: CCc1cccc(-c2c(Cl)ccc3c2[C@](O)(CCCN)[C@]32CN(C(=O)OC(C)(C)C)CCO2)c1
• InChI: InChI=1S/C27H35ClN2O4/c1-5-18-8-6-9-19(16-18)22-21(28)11-10-20-23(22)26(32,12-7-13-29)27(20)17-30(14-15-33-27)24(31)34-25(2,3)4/h6,8-11,16,32H,5,7,12-15,17,29H2,1-4H3/t26-,27+/m1/s1
• InChIKey: QEQBWCUJWBEACZ-SXOMAYOGSA-N
• XLogP: 4.97
• TPSA: 85.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.04
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl (7R,8R)-8-(3-aminopropyl)-3-chloro-2-(3-ethylphenyl)-8-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,2'-morpholine]-4'-carboxylate (CID 163894730) is tert-butyl (7R,8R)-8-(3-aminopropyl)-3-chloro-2-(3-ethylphenyl)-8-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,2'-morpholine]-4'-carboxylate.

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

The canonical SMILES for tert-butyl (7R,8R)-8-(3-aminopropyl)-3-chloro-2-(3-ethylphenyl)-8-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,2'-morpholine]-4'-carboxylate is CCc1cccc(-c2c(Cl)ccc3c2[C@](O)(CCCN)[C@]32CN(C(=O)OC(C)(C)C)CCO2)c1.

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

The InChIKey is QEQBWCUJWBEACZ-SXOMAYOGSA-N. The full InChI is InChI=1S/C27H35ClN2O4/c1-5-18-8-6-9-19(16-18)22-21(28)11-10-20-23(22)26(32,12-7-13-29)27(20)17-30(14-15-33-27)24(31)34-25(2,3)4/h6,8-11,16,32H,5,7,12-15,17,29H2,1-4H3/t26-,27+/m1/s1.

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

tert-butyl (7R,8R)-8-(3-aminopropyl)-3-chloro-2-(3-ethylphenyl)-8-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,2'-morpholine]-4'-carboxylate has a molecular weight of 487.04 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (7R,8R)-8-(3-aminopropyl)-3-chloro-2-(3-ethylphenyl)-8-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,2'-morpholine]-4'-carboxylate is sourced from PubChem (CID 163894730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).