tert-butyl 6-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate

C26H33F3N2O3 — CID 122641373

IUPACtert-butyl 6-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC/C(=C\c1ccccc1)C1CC1N(C(=O)C(F)(F)F)C1CC2(C1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C26H33F3N2O3/c1-5-18(11-17-9-7-6-8-10-17)20-12-21(20)31(22(32)26(27,28)29)19-13-25(14-19)15-30(16-25)23(33)34-24(2,3)4/h6-11,19-21H,5,12-16H2,1-4H3/b18-11+
InChIKeyKOQRSNDDFMKTOF-WOJGMQOQSA-N
MW478.56 g/mol
LogP5.66
Rot. Bonds5

About tert-butyl 6-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 122641373) has the molecular formula C26H33F3N2O3 and a molecular weight of 478.56 g/mol. Its IUPAC name is tert-butyl 6-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID122641373
Molecular FormulaC26H33F3N2O3
Molecular Weight478.56 g/mol
Exact Mass478.24
IUPAC Nametert-butyl 6-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC/C(=C\c1ccccc1)C1CC1N(C(=O)C(F)(F)F)C1CC2(C1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C26H33F3N2O3/c1-5-18(11-17-9-7-6-8-10-17)20-12-21(20)31(22(32)26(27,28)29)19-13-25(14-19)15-30(16-25)23(33)34-24(2,3)4/h6-11,19-21H,5,12-16H2,1-4H3/b18-11+
InChIKeyKOQRSNDDFMKTOF-WOJGMQOQSA-N
XLogP5.66
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 6-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 4-((2,2,2-trifluoro-N-(trans-2-phenylcyclopropyl)acetamido)methyl)piperidine-1-carboxylate
CID 86708235
tert-butyl 4-(2-(2,2,2-trifluoro-N-(trans-2-phenylcyclopropyl)acetamido)ethyl)piperidine-1-carboxylate
CID 86708246
(R)-tert-Butyl 3-((2,2,2-trifluoro-N-((1R,2S)-2-phenylcyclopropyl)acetamido)methyl)pyrrolidine-1-carboxylate
CID 86708279
Tert-butyl 4-[2-[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-1-carboxylate
CID 88962048
Tert-butyl 4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
CID 89920564
tert-butyl 3-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate
CID 89921226
tert-butyl 4-[2-[[(1S,2R)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-1-carboxylate
CID 89929776
tert-butyl 4-methyl-4-{[[(1R,2S)-2-phenylcyclopropyl](trifluoroacetyl)-amino]methyl}piperidine-1-carboxylate
CID 118290459
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 4-methyl-4-[[[(1R)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
CID 118319870
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of 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) is tert-butyl 6-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate is CC/C(=C\c1ccccc1)C1CC1N(C(=O)C(F)(F)F)C1CC2(C1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 6-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is KOQRSNDDFMKTOF-WOJGMQOQSA-N. The full InChI is InChI=1S/C26H33F3N2O3/c1-5-18(11-17-9-7-6-8-10-17)20-12-21(20)31(22(32)26(27,28)29)19-13-25(14-19)15-30(16-25)23(33)34-24(2,3)4/h6-11,19-21H,5,12-16H2,1-4H3/b18-11+.
What are the key properties of tert-butyl 6-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 478.56 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 122641373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).