tert-butyl (2E)-2-hydroxyiminospiro[1H-indene-3,4'-piperidine]-1'-carboxylate

C18H24N2O3 — CID 146482536

IUPACtert-butyl (2E)-2-hydroxyiminospiro[1H-indene-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)/C(=N/O)Cc1ccccc12
InChIInChI=1S/C18H24N2O3/c1-17(2,3)23-16(21)20-10-8-18(9-11-20)14-7-5-4-6-13(14)12-15(18)19-22/h4-7,22H,8-12H2,1-3H3/b19-15+
InChIKeyHSMMKQBXRSISER-XDJHFCHBSA-N
MW316.40 g/mol
LogP3.34
Rot. Bonds

About tert-butyl (2E)-2-hydroxyiminospiro[1H-indene-3,4'-piperidine]-1'-carboxylate

tert-butyl (2E)-2-hydroxyiminospiro[1H-indene-3,4'-piperidine]-1'-carboxylate (PubChem CID 146482536) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is tert-butyl (2E)-2-hydroxyiminospiro[1H-indene-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (2E)-2-hydroxyiminospiro[1H-indene-3,4'-piperidine]-1'-carboxylate
PubChem CID146482536
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Nametert-butyl (2E)-2-hydroxyiminospiro[1H-indene-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)/C(=N/O)Cc1ccccc12
InChIInChI=1S/C18H24N2O3/c1-17(2,3)23-16(21)20-10-8-18(9-11-20)14-7-5-4-6-13(14)12-15(18)19-22/h4-7,22H,8-12H2,1-3H3/b19-15+
InChIKeyHSMMKQBXRSISER-XDJHFCHBSA-N
XLogP3.34
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylate
CID 146553615
ethane;1-spiro[9H-anthracene-10,4'-piperidine]-1'-ylethanone
CID 90873520
tert-butyl 4-fluoro-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 67059992
tert-butyl 1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 154577354
tert-butyl 4-(2-amino-2-oxoethyl)-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 71623364
tert-butyl 5-hydroxyspiro[benzo[c]fluorene-7,4'-piperidine]-1'-carboxylate
CID 20721538
tert-butyl (1R)-1-aminospiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;hydrochloride
CID 70149448
4-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 45074519
tert-butyl spiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate
CID 121418613
tert-butyl (1S)-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 166776803
tert-butyl 1-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 18673576
tert-butyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 142434061

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E)-2-hydroxyiminospiro[1H-indene-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl (2E)-2-hydroxyiminospiro[1H-indene-3,4'-piperidine]-1'-carboxylate (CID 146482536) is tert-butyl (2E)-2-hydroxyiminospiro[1H-indene-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (2E)-2-hydroxyiminospiro[1H-indene-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (2E)-2-hydroxyiminospiro[1H-indene-3,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)/C(=N/O)Cc1ccccc12.
What is the InChIKey of tert-butyl (2E)-2-hydroxyiminospiro[1H-indene-3,4'-piperidine]-1'-carboxylate?
The InChIKey is HSMMKQBXRSISER-XDJHFCHBSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-17(2,3)23-16(21)20-10-8-18(9-11-20)14-7-5-4-6-13(14)12-15(18)19-22/h4-7,22H,8-12H2,1-3H3/b19-15+.
What are the key properties of tert-butyl (2E)-2-hydroxyiminospiro[1H-indene-3,4'-piperidine]-1'-carboxylate?
tert-butyl (2E)-2-hydroxyiminospiro[1H-indene-3,4'-piperidine]-1'-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 3.34, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E)-2-hydroxyiminospiro[1H-indene-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 146482536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).