tert-butyl 1-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxylate

C23H31N3O3 — CID 10810838

IUPACtert-butyl 1-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N=CN2CCC1Cc2ccccc2C1
InChIInChI=1S/C23H31N3O3/c1-22(2,3)29-21(28)25-12-9-23(10-13-25)20(27)24-16-26(23)11-8-17-14-18-6-4-5-7-19(18)15-17/h4-7,16-17H,8-15H2,1-3H3
InChIKeyVRFJFEZVTRAHJO-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.43
Rot. Bonds3

About tert-butyl 1-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxylate

tert-butyl 1-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxylate (PubChem CID 10810838) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is tert-butyl 1-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxylate
PubChem CID10810838
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Nametert-butyl 1-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N=CN2CCC1Cc2ccccc2C1
InChIInChI=1S/C23H31N3O3/c1-22(2,3)29-21(28)25-12-9-23(10-13-25)20(27)24-16-26(23)11-8-17-14-18-6-4-5-7-19(18)15-17/h4-7,16-17H,8-15H2,1-3H3
InChIKeyVRFJFEZVTRAHJO-UHFFFAOYSA-N
XLogP3.43
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid
CID 10766274
tert-butyl spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylate
CID 146553615
tert-butyl spiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate
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tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl (1S)-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 166776803
tert-butyl 1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 154577354
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 151169776
tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate
CID 129162455
tert-butyl 4-[[[(1'R,3R)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl]amino]methyl]piperidine-1-carboxylate
CID 129285392
tert-butyl 4-benzyl-4-methoxypiperidine-1-carboxylate
CID 22730796
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxylate?
The IUPAC name of tert-butyl 1-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxylate (CID 10810838) is tert-butyl 1-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 1-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxylate?
The canonical SMILES for tert-butyl 1-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N=CN2CCC1Cc2ccccc2C1.
What is the InChIKey of tert-butyl 1-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxylate?
The InChIKey is VRFJFEZVTRAHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-22(2,3)29-21(28)25-12-9-23(10-13-25)20(27)24-16-26(23)11-8-17-14-18-6-4-5-7-19(18)15-17/h4-7,16-17H,8-15H2,1-3H3.
What are the key properties of tert-butyl 1-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxylate?
tert-butyl 1-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxylate is sourced from PubChem (CID 10810838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).