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

C19H26N2O3S — CID 169304975

IUPACtert-butyl (3Z)-3-methylsulfinyliminospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
SMILESCS(=O)/N=C1\c2ccccc2CC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C19H26N2O3S/c1-18(2,3)24-17(22)21-11-9-19(10-12-21)13-14-7-5-6-8-15(14)16(19)20-25(4)23/h5-8H,9-13H2,1-4H3/b20-16+
InChIKeyBHWCBFKZSSJOHD-CAPFRKAQSA-N
MW362.50 g/mol
LogP3.34
Rot. Bonds1

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

tert-butyl (3Z)-3-methylsulfinyliminospiro[1H-indene-2,4'-piperidine]-1'-carboxylate (PubChem CID 169304975) has the molecular formula C19H26N2O3S and a molecular weight of 362.50 g/mol. Its IUPAC name is tert-butyl (3Z)-3-methylsulfinyliminospiro[1H-indene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (3Z)-3-methylsulfinyliminospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
PubChem CID169304975
Molecular FormulaC19H26N2O3S
Molecular Weight362.50 g/mol
Exact Mass362.17
IUPAC Nametert-butyl (3Z)-3-methylsulfinyliminospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
SMILESCS(=O)/N=C1\c2ccccc2CC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C19H26N2O3S/c1-18(2,3)24-17(22)21-11-9-19(10-12-21)13-14-7-5-6-8-15(14)16(19)20-25(4)23/h5-8H,9-13H2,1-4H3/b20-16+
InChIKeyBHWCBFKZSSJOHD-CAPFRKAQSA-N
XLogP3.34
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3Z)-3-[(R)-tert-butylsulfinyl]imino-6-fluorospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 176654489
tert-butyl spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylate
CID 146553615
1-amino-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[4H-naphthalene-3,3'-pyrrolidine]-2-carboxylic acid
CID 141387537
tert-butyl 4-bromo-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 155401145
tert-butyl 3-[(R)-tert-butylsulfinyl]imino-5-[(4-methoxyphenyl)methoxymethyl]spiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 156636865
tert-butyl (3Z)-3-[(R)-tert-butylsulfinyl]imino-5-[(4-methoxyphenyl)methoxymethyl]spiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 165153664
tert-butyl-[[6-cyclopropyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-indene-2,4'-piperidine]-1-ylidene]amino]-oxidosulfanium
CID 175753359
tert-butyl (4E)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[c]pyrazole-5,4'-piperidine]-1'-carboxylate
CID 165153708
tert-butyl spiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate
CID 121418613
tert-butyl 5-methylsulfanyl-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 142433829
tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate;2,3-dihydroinden-1-one
CID 163778938
tert-butyl 3-oxo-2-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 59688382

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3Z)-3-methylsulfinyliminospiro[1H-indene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl (3Z)-3-methylsulfinyliminospiro[1H-indene-2,4'-piperidine]-1'-carboxylate (CID 169304975) is tert-butyl (3Z)-3-methylsulfinyliminospiro[1H-indene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (3Z)-3-methylsulfinyliminospiro[1H-indene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (3Z)-3-methylsulfinyliminospiro[1H-indene-2,4'-piperidine]-1'-carboxylate is CS(=O)/N=C1\c2ccccc2CC12CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl (3Z)-3-methylsulfinyliminospiro[1H-indene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is BHWCBFKZSSJOHD-CAPFRKAQSA-N. The full InChI is InChI=1S/C19H26N2O3S/c1-18(2,3)24-17(22)21-11-9-19(10-12-21)13-14-7-5-6-8-15(14)16(19)20-25(4)23/h5-8H,9-13H2,1-4H3/b20-16+.
What are the key properties of tert-butyl (3Z)-3-methylsulfinyliminospiro[1H-indene-2,4'-piperidine]-1'-carboxylate?
tert-butyl (3Z)-3-methylsulfinyliminospiro[1H-indene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 362.50 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3Z)-3-methylsulfinyliminospiro[1H-indene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 169304975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).