tert-butyl 6-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate

C24H35N3O3 — CID 146098049

IUPACtert-butyl 6-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCN(C)C/C=C/C(=O)NCC1(c2ccccc2)CC2(CN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C24H35N3O3/c1-22(2,3)30-21(29)27-17-23(18-27)14-24(15-23,19-10-7-6-8-11-19)16-25-20(28)12-9-13-26(4)5/h6-12H,13-18H2,1-5H3,(H,25,28)/b12-9+
InChIKeyCYPUWPLYDFTWHK-FMIVXFBMSA-N
MW413.56 g/mol
LogP3.19
Rot. Bonds6

About tert-butyl 6-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 146098049) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is tert-butyl 6-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID146098049
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC Nametert-butyl 6-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCN(C)C/C=C/C(=O)NCC1(c2ccccc2)CC2(CN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C24H35N3O3/c1-22(2,3)30-21(29)27-17-23(18-27)14-24(15-23,19-10-7-6-8-11-19)16-25-20(28)12-9-13-26(4)5/h6-12H,13-18H2,1-5H3,(H,25,28)/b12-9+
InChIKeyCYPUWPLYDFTWHK-FMIVXFBMSA-N
XLogP3.19
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 6-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 6-(aminomethyl)-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate;hydrochloride
CID 138039778
tert-butyl 3-(cyanomethyl)-3-phenylazetidine-1-carboxylate
CID 134341961
2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid
CID 42544072
tert-butyl 3-(2-azidoethyl)-3-phenylazetidine-1-carboxylate
CID 163275627
tert-butyl 2-benzoyloxy-2,6-diazaspiro[3.3]heptane-6-carboxylate
CID 178145170
tert-butyl 4-(2-amino-2-oxoethyl)-4-phenylpiperidine-1-carboxylate;toluene
CID 143255426
tert-butyl 6-[methyl(phenylmethoxycarbonyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 163274863
tert-butyl (3R)-3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 70992618
tert-butyl 4-(dimethylcarbamoyl)-4-phenylpiperidine-1-carboxylate
CID 158985906
tert-butyl 6-hydroxy-6-pyridin-3-yl-2-azaspiro[3.3]heptane-2-carboxylate
CID 168920605
tert-butyl 3-[[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111857348
(E)-N-[(1-phenylcyclobutyl)methyl]but-2-enamide
CID 110477964

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate (CID 146098049) is tert-butyl 6-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate is CN(C)C/C=C/C(=O)NCC1(c2ccccc2)CC2(CN(C(=O)OC(C)(C)C)C2)C1.
What is the InChIKey of tert-butyl 6-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is CYPUWPLYDFTWHK-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H35N3O3/c1-22(2,3)30-21(29)27-17-23(18-27)14-24(15-23,19-10-7-6-8-11-19)16-25-20(28)12-9-13-26(4)5/h6-12H,13-18H2,1-5H3,(H,25,28)/b12-9+.
What are the key properties of tert-butyl 6-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 413.56 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 146098049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).