tert-butyl 3-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-7-azaspiro[3.5]nonan-7-yl]propanoate

C30H41F3N2O3 — CID 122649169

About tert-butyl 3-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-7-azaspiro[3.5]nonan-7-yl]propanoate

tert-butyl 3-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-7-azaspiro[3.5]nonan-7-yl]propanoate (PubChem CID 122649169) has the molecular formula C30H41F3N2O3 and a molecular weight of 534.66 g/mol. Its IUPAC name is tert-butyl 3-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-7-azaspiro[3.5]nonan-7-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-7-azaspiro[3.5]nonan-7-yl]propanoate
• PubChem CID: 122649169
• Molecular Formula: C30H41F3N2O3
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.31
• IUPAC Name: tert-butyl 3-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-7-azaspiro[3.5]nonan-7-yl]propanoate
• SMILES: CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1N(C(=O)C(F)(F)F)C1CC2(CCN(CCC(=O)OC(C)(C)C)CC2)C1
• InChI: InChI=1S/C30H41F3N2O3/c1-5-22(17-21-9-7-6-8-10-21)24-18-25(24)35(27(37)30(31,32)33)23-19-29(20-23)12-15-34(16-13-29)14-11-26(36)38-28(2,3)4/h6-10,17,23-25H,5,11-16,18-20H2,1-4H3/b22-17+/t24-,25+/m0/s1
• InChIKey: VSUYPXPXIZPQFP-RHBRPDKKSA-N
• XLogP: 6.24
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-7-azaspiro[3.5]nonan-7-yl]propanoate?

The IUPAC name of tert-butyl 3-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-7-azaspiro[3.5]nonan-7-yl]propanoate (CID 122649169) is tert-butyl 3-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-7-azaspiro[3.5]nonan-7-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-7-azaspiro[3.5]nonan-7-yl]propanoate?

The canonical SMILES for tert-butyl 3-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-7-azaspiro[3.5]nonan-7-yl]propanoate is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1N(C(=O)C(F)(F)F)C1CC2(CCN(CCC(=O)OC(C)(C)C)CC2)C1.

What is the InChIKey of tert-butyl 3-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-7-azaspiro[3.5]nonan-7-yl]propanoate?

The InChIKey is VSUYPXPXIZPQFP-RHBRPDKKSA-N. The full InChI is InChI=1S/C30H41F3N2O3/c1-5-22(17-21-9-7-6-8-10-21)24-18-25(24)35(27(37)30(31,32)33)23-19-29(20-23)12-15-34(16-13-29)14-11-26(36)38-28(2,3)4/h6-10,17,23-25H,5,11-16,18-20H2,1-4H3/b22-17+/t24-,25+/m0/s1.

What are the key properties of tert-butyl 3-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-7-azaspiro[3.5]nonan-7-yl]propanoate?

tert-butyl 3-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-7-azaspiro[3.5]nonan-7-yl]propanoate has a molecular weight of 534.66 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-7-azaspiro[3.5]nonan-7-yl]propanoate is sourced from PubChem (CID 122649169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).