tert-butyl 2-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-7-azaspiro[3.5]nonane-7-carboxylate

C28H37F3N2O3 — CID 122640907

About tert-butyl 2-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 122640907) has the molecular formula C28H37F3N2O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is tert-butyl 2-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-7-azaspiro[3.5]nonane-7-carboxylate
• PubChem CID: 122640907
• Molecular Formula: C28H37F3N2O3
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.28
• IUPAC Name: tert-butyl 2-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-7-azaspiro[3.5]nonane-7-carboxylate
• SMILES: CC/C(=C\c1ccccc1)C1CC1N(C(=O)C(F)(F)F)C1CC2(CCN(C(=O)OC(C)(C)C)CC2)C1
• InChI: InChI=1S/C28H37F3N2O3/c1-5-20(15-19-9-7-6-8-10-19)22-16-23(22)33(24(34)28(29,30)31)21-17-27(18-21)11-13-32(14-12-27)25(35)36-26(2,3)4/h6-10,15,21-23H,5,11-14,16-18H2,1-4H3/b20-15+
• InChIKey: UYCZSMXZCNWVPN-HMMYKYKNSA-N
• XLogP: 6.44
• TPSA: 49.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-7-azaspiro[3.5]nonane-7-carboxylate?

The IUPAC name of tert-butyl 2-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-7-azaspiro[3.5]nonane-7-carboxylate (CID 122640907) is tert-butyl 2-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-7-azaspiro[3.5]nonane-7-carboxylate.

What is the SMILES notation for tert-butyl 2-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-7-azaspiro[3.5]nonane-7-carboxylate?

The canonical SMILES for tert-butyl 2-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-7-azaspiro[3.5]nonane-7-carboxylate is CC/C(=C\c1ccccc1)C1CC1N(C(=O)C(F)(F)F)C1CC2(CCN(C(=O)OC(C)(C)C)CC2)C1.

What is the InChIKey of tert-butyl 2-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-7-azaspiro[3.5]nonane-7-carboxylate?

The InChIKey is UYCZSMXZCNWVPN-HMMYKYKNSA-N. The full InChI is InChI=1S/C28H37F3N2O3/c1-5-20(15-19-9-7-6-8-10-19)22-16-23(22)33(24(34)28(29,30)31)21-17-27(18-21)11-13-32(14-12-27)25(35)36-26(2,3)4/h6-10,15,21-23H,5,11-14,16-18H2,1-4H3/b20-15+.

What are the key properties of tert-butyl 2-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-7-azaspiro[3.5]nonane-7-carboxylate?

tert-butyl 2-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 506.61 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 122640907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).