[(Z)-but-1-enyl]benzene;tert-butyl 4-[[6-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]methyl]benzoate

C33H41F3N2O3 — CID 145176234

IUPAC[(Z)-but-1-enyl]benzene;tert-butyl 4-[[6-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CN2CC3(CC(N(C(=O)C(F)(F)F)C4CC4)C3)C2)cc1.CC/C=C\c1ccccc1
InChIInChI=1S/C23H29F3N2O3.C10H12/c1-21(2,3)31-19(29)16-6-4-15(5-7-16)12-27-13-22(14-27)10-18(11-22)28(17-8-9-17)20(30)23(24,25)26;1-2-3-7-10-8-5-4-6-9-10/h4-7,17-18H,8-14H2,1-3H3;3-9H,2H2,1H3/b;7-3-
InChIKeyKZHQOLKQVPVGLO-KEAXFFGOSA-N
MW570.70 g/mol
LogP7.27
Rot. Bonds7

About [(Z)-but-1-enyl]benzene;tert-butyl 4-[[6-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]methyl]benzoate

[(Z)-but-1-enyl]benzene;tert-butyl 4-[[6-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]methyl]benzoate (PubChem CID 145176234) has the molecular formula C33H41F3N2O3 and a molecular weight of 570.70 g/mol. Its IUPAC name is [(Z)-but-1-enyl]benzene;tert-butyl 4-[[6-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]methyl]benzoate.

Molecular Properties

Compound Name[(Z)-but-1-enyl]benzene;tert-butyl 4-[[6-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]methyl]benzoate
PubChem CID145176234
Molecular FormulaC33H41F3N2O3
Molecular Weight570.70 g/mol
Exact Mass570.31
IUPAC Name[(Z)-but-1-enyl]benzene;tert-butyl 4-[[6-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CN2CC3(CC(N(C(=O)C(F)(F)F)C4CC4)C3)C2)cc1.CC/C=C\c1ccccc1
InChIInChI=1S/C23H29F3N2O3.C10H12/c1-21(2,3)31-19(29)16-6-4-15(5-7-16)12-27-13-22(14-27)10-18(11-22)28(17-8-9-17)20(30)23(24,25)26;1-2-3-7-10-8-5-4-6-9-10/h4-7,17-18H,8-14H2,1-3H3;3-9H,2H2,1H3/b;7-3-
InChIKeyKZHQOLKQVPVGLO-KEAXFFGOSA-N
XLogP7.27
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.70
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(Z)-but-1-enyl]benzene;tert-butyl 4-[[6-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]methyl]benzoate with MolForge

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Related Compounds

N-[7-(2-amino-2-oxoethyl)-7-azaspiro[3.5]nonan-2-yl]-N-cyclopropyl-2,2,2-trifluoroacetamide;[(Z)-but-1-enyl]benzene
CID 145176434
tert-butyl 5-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]methyl]pyridine-2-carboxylate
CID 138711392
[(Z)-but-1-enyl]benzene;N-cyclopropyl-2-[2-(cyclopropylsulfanylamino)ethyl]-2-azaspiro[3.3]heptan-6-amine;methanol;2,2,2-trifluoroacetic acid;1,1,1-trifluoroethane
CID 142338743
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
methyl 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperidine-4-carboxylate
CID 122442954
[(Z)-but-1-enyl]benzene;tert-butyl 4-[(cyclopropylamino)methyl]-4-hydroxypiperidine-1-carboxylate
CID 145176235
tert-butyl N-(1-benzylpyrrolidin-3-yl)-N-(3,3-dimethylcyclobutyl)carbamate
CID 167503825
tert-butyl 4-[[4-[[(2S)-2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoate
CID 122649745
tert-butyl 4-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]benzoate
CID 122641086
tert-butyl N-[1-[[4-[(E)-2-phenylethenyl]phenyl]methyl]piperidin-4-yl]carbamate
CID 129121860
N-cyclopropyl-2,2,2-trifluoro-N-[8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]acetamide
CID 166654979
tert-butyl 4-[[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]methyl]benzoate
CID 68742224

Frequently Asked Questions

What is the IUPAC name of [(Z)-but-1-enyl]benzene;tert-butyl 4-[[6-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]methyl]benzoate?
The IUPAC name of [(Z)-but-1-enyl]benzene;tert-butyl 4-[[6-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]methyl]benzoate (CID 145176234) is [(Z)-but-1-enyl]benzene;tert-butyl 4-[[6-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]methyl]benzoate.
What is the SMILES notation for [(Z)-but-1-enyl]benzene;tert-butyl 4-[[6-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]methyl]benzoate?
The canonical SMILES for [(Z)-but-1-enyl]benzene;tert-butyl 4-[[6-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]methyl]benzoate is CC(C)(C)OC(=O)c1ccc(CN2CC3(CC(N(C(=O)C(F)(F)F)C4CC4)C3)C2)cc1.CC/C=C\c1ccccc1.
What is the InChIKey of [(Z)-but-1-enyl]benzene;tert-butyl 4-[[6-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]methyl]benzoate?
The InChIKey is KZHQOLKQVPVGLO-KEAXFFGOSA-N. The full InChI is InChI=1S/C23H29F3N2O3.C10H12/c1-21(2,3)31-19(29)16-6-4-15(5-7-16)12-27-13-22(14-27)10-18(11-22)28(17-8-9-17)20(30)23(24,25)26;1-2-3-7-10-8-5-4-6-9-10/h4-7,17-18H,8-14H2,1-3H3;3-9H,2H2,1H3/b;7-3-.
What are the key properties of [(Z)-but-1-enyl]benzene;tert-butyl 4-[[6-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]methyl]benzoate?
[(Z)-but-1-enyl]benzene;tert-butyl 4-[[6-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]methyl]benzoate has a molecular weight of 570.70 g/mol, XLogP of 7.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-but-1-enyl]benzene;tert-butyl 4-[[6-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]methyl]benzoate is sourced from PubChem (CID 145176234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).