tert-butyl (4E)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[c]pyrazole-5,4'-piperidine]-1'-carboxylate

C20H32N4O3S — CID 165153708

IUPACtert-butyl (4E)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[c]pyrazole-5,4'-piperidine]-1'-carboxylate
SMILESCn1cc2c(n1)CC1(CCN(C(=O)OC(C)(C)C)CC1)/C2=N\S(=O)C(C)(C)C
InChIInChI=1S/C20H32N4O3S/c1-18(2,3)27-17(25)24-10-8-20(9-11-24)12-15-14(13-23(7)21-15)16(20)22-28(26)19(4,5)6/h13H,8-12H2,1-7H3/b22-16-
InChIKeyJVBRXWMTZITZSN-JWGURIENSA-N
MW408.57 g/mol
LogP3.24
Rot. Bonds1

About tert-butyl (4E)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[c]pyrazole-5,4'-piperidine]-1'-carboxylate

tert-butyl (4E)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[c]pyrazole-5,4'-piperidine]-1'-carboxylate (PubChem CID 165153708) has the molecular formula C20H32N4O3S and a molecular weight of 408.57 g/mol. Its IUPAC name is tert-butyl (4E)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[c]pyrazole-5,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (4E)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[c]pyrazole-5,4'-piperidine]-1'-carboxylate
PubChem CID165153708
Molecular FormulaC20H32N4O3S
Molecular Weight408.57 g/mol
Exact Mass408.22
IUPAC Nametert-butyl (4E)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[c]pyrazole-5,4'-piperidine]-1'-carboxylate
SMILESCn1cc2c(n1)CC1(CCN(C(=O)OC(C)(C)C)CC1)/C2=N\S(=O)C(C)(C)C
InChIInChI=1S/C20H32N4O3S/c1-18(2,3)27-17(25)24-10-8-20(9-11-24)12-15-14(13-23(7)21-15)16(20)22-28(26)19(4,5)6/h13H,8-12H2,1-7H3/b22-16-
InChIKeyJVBRXWMTZITZSN-JWGURIENSA-N
XLogP3.24
TPSA76.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (6Z)-6-[(R)-tert-butylsulfinyl]imino-2-methylspiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 155623250
tert-butyl (3Z)-3-[(R)-tert-butylsulfinyl]imino-6-fluorospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 176654489
tert-butyl (5Z)-5-[(R)-tert-butylsulfinyl]imino-3-(oxan-2-yloxymethyl)spiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate
CID 176551159
tert-butyl (3Z)-3-methylsulfinyliminospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 169304975
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-[[2-chloro-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-5-ylidene]amino]-oxidosulfanium
CID 174004877
tert-butyl 3-methyl-5-oxospiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate
CID 155388346
tert-butyl 3-bromo-1-methyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate
CID 177063178
tert-butyl 3-fluoro-5-oxospiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate
CID 146485823
tert-butyl 4-methylidene-8-azaspiro[4.5]dec-2-ene-8-carboxylate
CID 146542247
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4E)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[c]pyrazole-5,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl (4E)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[c]pyrazole-5,4'-piperidine]-1'-carboxylate (CID 165153708) is tert-butyl (4E)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[c]pyrazole-5,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (4E)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[c]pyrazole-5,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (4E)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[c]pyrazole-5,4'-piperidine]-1'-carboxylate is Cn1cc2c(n1)CC1(CCN(C(=O)OC(C)(C)C)CC1)/C2=N\S(=O)C(C)(C)C.
What is the InChIKey of tert-butyl (4E)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[c]pyrazole-5,4'-piperidine]-1'-carboxylate?
The InChIKey is JVBRXWMTZITZSN-JWGURIENSA-N. The full InChI is InChI=1S/C20H32N4O3S/c1-18(2,3)27-17(25)24-10-8-20(9-11-24)12-15-14(13-23(7)21-15)16(20)22-28(26)19(4,5)6/h13H,8-12H2,1-7H3/b22-16-.
What are the key properties of tert-butyl (4E)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[c]pyrazole-5,4'-piperidine]-1'-carboxylate?
tert-butyl (4E)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[c]pyrazole-5,4'-piperidine]-1'-carboxylate has a molecular weight of 408.57 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4E)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[c]pyrazole-5,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 165153708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).