tert-butyl (6Z)-6-[(R)-tert-butylsulfinyl]imino-2-methylspiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate

C20H31N3O3S2 — CID 155623250

IUPACtert-butyl (6Z)-6-[(R)-tert-butylsulfinyl]imino-2-methylspiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
SMILESCc1nc2c(s1)/C(=N\[S@](=O)C(C)(C)C)C1(CCN(C(=O)OC(C)(C)C)CC1)C2
InChIInChI=1S/C20H31N3O3S2/c1-13-21-14-12-20(16(15(14)27-13)22-28(25)19(5,6)7)8-10-23(11-9-20)17(24)26-18(2,3)4/h8-12H2,1-7H3/b22-16+/t28-/m1/s1
InChIKeyLXHLPEPPIPHPTR-KUMKHWPZSA-N
MW425.62 g/mol
LogP4.28
Rot. Bonds1

About tert-butyl (6Z)-6-[(R)-tert-butylsulfinyl]imino-2-methylspiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate

tert-butyl (6Z)-6-[(R)-tert-butylsulfinyl]imino-2-methylspiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate (PubChem CID 155623250) has the molecular formula C20H31N3O3S2 and a molecular weight of 425.62 g/mol. Its IUPAC name is tert-butyl (6Z)-6-[(R)-tert-butylsulfinyl]imino-2-methylspiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (6Z)-6-[(R)-tert-butylsulfinyl]imino-2-methylspiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
PubChem CID155623250
Molecular FormulaC20H31N3O3S2
Molecular Weight425.62 g/mol
Exact Mass425.18
IUPAC Nametert-butyl (6Z)-6-[(R)-tert-butylsulfinyl]imino-2-methylspiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
SMILESCc1nc2c(s1)/C(=N\[S@](=O)C(C)(C)C)C1(CCN(C(=O)OC(C)(C)C)CC1)C2
InChIInChI=1S/C20H31N3O3S2/c1-13-21-14-12-20(16(15(14)27-13)22-28(25)19(5,6)7)8-10-23(11-9-20)17(24)26-18(2,3)4/h8-12H2,1-7H3/b22-16+/t28-/m1/s1
InChIKeyLXHLPEPPIPHPTR-KUMKHWPZSA-N
XLogP4.28
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.62
LogP ≤ 54.28
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 (4E)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[c]pyrazole-5,4'-piperidine]-1'-carboxylate
CID 165153708
tert-butyl (3Z)-3-[(R)-tert-butylsulfinyl]imino-6-fluorospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 176654489
tert-butyl 2-chloro-6-silylidenespiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 174038733
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 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 (3Z)-3-methylsulfinyliminospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 169304975
tert-butyl 3-methyl-5-oxospiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate
CID 155388346
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 5-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate
CID 82379509
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl (5R)-1-oxo-2,9-diazaspiro[4.6]undecane-9-carboxylate
CID 124518584

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6Z)-6-[(R)-tert-butylsulfinyl]imino-2-methylspiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl (6Z)-6-[(R)-tert-butylsulfinyl]imino-2-methylspiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate (CID 155623250) is tert-butyl (6Z)-6-[(R)-tert-butylsulfinyl]imino-2-methylspiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (6Z)-6-[(R)-tert-butylsulfinyl]imino-2-methylspiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (6Z)-6-[(R)-tert-butylsulfinyl]imino-2-methylspiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate is Cc1nc2c(s1)/C(=N\[S@](=O)C(C)(C)C)C1(CCN(C(=O)OC(C)(C)C)CC1)C2.
What is the InChIKey of tert-butyl (6Z)-6-[(R)-tert-butylsulfinyl]imino-2-methylspiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate?
The InChIKey is LXHLPEPPIPHPTR-KUMKHWPZSA-N. The full InChI is InChI=1S/C20H31N3O3S2/c1-13-21-14-12-20(16(15(14)27-13)22-28(25)19(5,6)7)8-10-23(11-9-20)17(24)26-18(2,3)4/h8-12H2,1-7H3/b22-16+/t28-/m1/s1.
What are the key properties of tert-butyl (6Z)-6-[(R)-tert-butylsulfinyl]imino-2-methylspiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate?
tert-butyl (6Z)-6-[(R)-tert-butylsulfinyl]imino-2-methylspiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate has a molecular weight of 425.62 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6Z)-6-[(R)-tert-butylsulfinyl]imino-2-methylspiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 155623250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).