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

C30H41F3N2O3 — CID 122641359

IUPACtert-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
SMILESCC/C(=C\c1ccccc1)C1CC1N(C(=O)C(F)(F)F)C1CC2(CCN(CCC(=O)OC(C)(C)C)CC2)C1
InChIInChI=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+
InChIKeyVSUYPXPXIZPQFP-OQKWZONESA-N
MW534.66 g/mol
LogP6.24
Rot. Bonds8

About 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

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 (PubChem CID 122641359) has the molecular formula C30H41F3N2O3 and a molecular weight of 534.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID122641359
Molecular FormulaC30H41F3N2O3
Molecular Weight534.66 g/mol
Exact Mass534.31
IUPAC Nametert-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
SMILESCC/C(=C\c1ccccc1)C1CC1N(C(=O)C(F)(F)F)C1CC2(CCN(CCC(=O)OC(C)(C)C)CC2)C1
InChIInChI=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+
InChIKeyVSUYPXPXIZPQFP-OQKWZONESA-N
XLogP6.24
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-phenylpropan-1-yl)-N-[1-tert-butoxycarbonylpiperidin-4-ylmethyl]trifluoroacetamide
CID 21993736
Tert-butyl(3-phenylpropyl)(1-(trifluoroacetyl)piperidin-4-yl)carbamate
CID 59397931
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
1-tert-Butyl 4-methyl 4-((2,2,2-trifluoro-N-((trans)-2-phenylcyclopropyl)acetamido)methyl)piperidine-1,4-dicarboxylate
CID 86708267
Methyl 1-methyl-4-((2,2,2-trifluoro-N-((trans)-2-phenylcyclopropyl)acetamido)methyl)piperidine-4-carboxylate
CID 86708268
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 4-[2-[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-1-carboxylate
CID 88962048
Methyl 1-methyl-4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate
CID 88963729
1-O-tert-butyl 4-O-methyl 4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1,4-dicarboxylate
CID 88963777
1-O-tert-butyl 4-O-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl] 4-methylpiperidine-1,4-dicarboxylate
CID 88965510

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC/C(=C\c1ccccc1)C1CC1N(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-[[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-OQKWZONESA-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+.
What are the key properties of 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?
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 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-[[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 122641359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).