tert-butyl 3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]propanoate

C28H37F3N2O3 — CID 122649172

IUPACtert-butyl 3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]propanoate
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1N(C(=O)C(F)(F)F)C1CC2(C1)CN(CCC(=O)OC(C)(C)C)C2
InChIInChI=1S/C28H37F3N2O3/c1-5-20(13-19-9-7-6-8-10-19)22-14-23(22)33(25(35)28(29,30)31)21-15-27(16-21)17-32(18-27)12-11-24(34)36-26(2,3)4/h6-10,13,21-23H,5,11-12,14-18H2,1-4H3/b20-13+/t22-,23+/m0/s1
InChIKeyZAYWAHDUGJZJGE-CROHPADPSA-N
MW506.61 g/mol
LogP5.46
Rot. Bonds8

About tert-butyl 3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]propanoate

tert-butyl 3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]propanoate (PubChem CID 122649172) has the molecular formula C28H37F3N2O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is tert-butyl 3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]propanoate
PubChem CID122649172
Molecular FormulaC28H37F3N2O3
Molecular Weight506.61 g/mol
Exact Mass506.28
IUPAC Nametert-butyl 3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]propanoate
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1N(C(=O)C(F)(F)F)C1CC2(C1)CN(CCC(=O)OC(C)(C)C)C2
InChIInChI=1S/C28H37F3N2O3/c1-5-20(13-19-9-7-6-8-10-19)22-14-23(22)33(25(35)28(29,30)31)21-15-27(16-21)17-32(18-27)12-11-24(34)36-26(2,3)4/h6-10,13,21-23H,5,11-12,14-18H2,1-4H3/b20-13+/t22-,23+/m0/s1
InChIKeyZAYWAHDUGJZJGE-CROHPADPSA-N
XLogP5.46
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]propanoate with MolForge

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Related Compounds

tert-Butyl 3-(3-((2,2,2-trifluoro-N-((1R,2 S)-2-phenylcyclopropyl)acetamido)methyl)pyrrolidin-1-yl)propanoate
CID 86708276
tert-Butyl 3-((S)-3-((2,2,2-trifluoro-N-((1R,2S)-2-phenylcyclopropyl)acetamido)methyl)pyrrolidin-1-yl)propanoate
CID 86708280
Tert-butyl 3-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylate
CID 118290501
Tert-butyl 3-{[(trans-2-phenylcyclopropyl)(trifluoroacetyl)amino]methyl}azetidine-1-carboxylate
CID 118290503
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
tert-butyl 2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-7-azaspiro[3.5]nonane-7-carboxylate
CID 122640908
N-(2-azaspiro[3.3]heptan-6-yl)-2,2,2-trifluoro-N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
CID 122641133
N-(2-azaspiro[3.3]heptan-6-yl)-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
CID 122641135
tert-butyl 3-[2-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-7-azaspiro[3.5]nonan-7-yl]propanoate
CID 122641359
tert-butyl 6-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 122641373
3-[6-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]propanoic acid
CID 122641403
tert-butyl 3-methyl-3-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylate
CID 122641481

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]propanoate?
The IUPAC name of tert-butyl 3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]propanoate (CID 122649172) is tert-butyl 3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]propanoate?
The canonical SMILES for tert-butyl 3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]propanoate is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1N(C(=O)C(F)(F)F)C1CC2(C1)CN(CCC(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]propanoate?
The InChIKey is ZAYWAHDUGJZJGE-CROHPADPSA-N. The full InChI is InChI=1S/C28H37F3N2O3/c1-5-20(13-19-9-7-6-8-10-19)22-14-23(22)33(25(35)28(29,30)31)21-15-27(16-21)17-32(18-27)12-11-24(34)36-26(2,3)4/h6-10,13,21-23H,5,11-12,14-18H2,1-4H3/b20-13+/t22-,23+/m0/s1.
What are the key properties of tert-butyl 3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]propanoate?
tert-butyl 3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]propanoate has a molecular weight of 506.61 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]propanoate is sourced from PubChem (CID 122649172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).