tert-butyl (5Z)-5-[(R)-tert-butylsulfinyl]imino-3-(oxan-2-yloxymethyl)spiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate

C27H41N3O5S — CID 176551159

IUPACtert-butyl (5Z)-5-[(R)-tert-butylsulfinyl]imino-3-(oxan-2-yloxymethyl)spiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)Cc1ncc(COC3CCCCO3)cc1/C2=N\[S@](=O)C(C)(C)C
InChIInChI=1S/C27H41N3O5S/c1-25(2,3)35-24(31)30-12-10-27(11-13-30)16-21-20(23(27)29-36(32)26(4,5)6)15-19(17-28-21)18-34-22-9-7-8-14-33-22/h15,17,22H,7-14,16,18H2,1-6H3/b29-23+/t22?,36-/m1/s1
InChIKeyJUEUFGJBTASBCY-XSQDNLCPSA-N
MW519.71 g/mol
LogP4.95
Rot. Bonds4

About tert-butyl (5Z)-5-[(R)-tert-butylsulfinyl]imino-3-(oxan-2-yloxymethyl)spiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate

tert-butyl (5Z)-5-[(R)-tert-butylsulfinyl]imino-3-(oxan-2-yloxymethyl)spiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate (PubChem CID 176551159) has the molecular formula C27H41N3O5S and a molecular weight of 519.71 g/mol. Its IUPAC name is tert-butyl (5Z)-5-[(R)-tert-butylsulfinyl]imino-3-(oxan-2-yloxymethyl)spiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (5Z)-5-[(R)-tert-butylsulfinyl]imino-3-(oxan-2-yloxymethyl)spiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate
PubChem CID176551159
Molecular FormulaC27H41N3O5S
Molecular Weight519.71 g/mol
Exact Mass519.28
IUPAC Nametert-butyl (5Z)-5-[(R)-tert-butylsulfinyl]imino-3-(oxan-2-yloxymethyl)spiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)Cc1ncc(COC3CCCCO3)cc1/C2=N\[S@](=O)C(C)(C)C
InChIInChI=1S/C27H41N3O5S/c1-25(2,3)35-24(31)30-12-10-27(11-13-30)16-21-20(23(27)29-36(32)26(4,5)6)15-19(17-28-21)18-34-22-9-7-8-14-33-22/h15,17,22H,7-14,16,18H2,1-6H3/b29-23+/t22?,36-/m1/s1
InChIKeyJUEUFGJBTASBCY-XSQDNLCPSA-N
XLogP4.95
TPSA90.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.71
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (5Z)-5-[(R)-tert-butylsulfinyl]imino-3-(oxan-2-yloxymethyl)spiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (4E)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[c]pyrazole-5,4'-piperidine]-1'-carboxylate
CID 165153708
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-[(R)-tert-butylsulfinyl]imino-6-fluorospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 176654489
tert-butyl 3-methyl-5-oxospiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate
CID 155388346
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-[[(5S)-1'-carboxy-3-[[(2R)-oxan-2-yl]oxymethyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]amino]-oxidosulfanium
CID 174055564
tert-butyl 3-fluoro-5-oxospiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate
CID 146485823
tert-butyl (3Z)-3-methylsulfinyliminospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 169304975
1'-tert-butyl-3-(oxan-2-yloxymethyl)spiro[5H-cyclopenta[c]pyridine-6,4'-piperidine]-7-one
CID 175914171
tert-butyl 3-[[(2R)-oxan-2-yl]oxymethyl]pyrazolo[3,4-b]pyridine-1-carboxylate
CID 94840528
tert-butyl 4-(oxan-2-yloxy)piperidine-1-carboxylate
CID 19019548

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5Z)-5-[(R)-tert-butylsulfinyl]imino-3-(oxan-2-yloxymethyl)spiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl (5Z)-5-[(R)-tert-butylsulfinyl]imino-3-(oxan-2-yloxymethyl)spiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate (CID 176551159) is tert-butyl (5Z)-5-[(R)-tert-butylsulfinyl]imino-3-(oxan-2-yloxymethyl)spiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (5Z)-5-[(R)-tert-butylsulfinyl]imino-3-(oxan-2-yloxymethyl)spiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (5Z)-5-[(R)-tert-butylsulfinyl]imino-3-(oxan-2-yloxymethyl)spiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)Cc1ncc(COC3CCCCO3)cc1/C2=N\[S@](=O)C(C)(C)C.
What is the InChIKey of tert-butyl (5Z)-5-[(R)-tert-butylsulfinyl]imino-3-(oxan-2-yloxymethyl)spiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate?
The InChIKey is JUEUFGJBTASBCY-XSQDNLCPSA-N. The full InChI is InChI=1S/C27H41N3O5S/c1-25(2,3)35-24(31)30-12-10-27(11-13-30)16-21-20(23(27)29-36(32)26(4,5)6)15-19(17-28-21)18-34-22-9-7-8-14-33-22/h15,17,22H,7-14,16,18H2,1-6H3/b29-23+/t22?,36-/m1/s1.
What are the key properties of tert-butyl (5Z)-5-[(R)-tert-butylsulfinyl]imino-3-(oxan-2-yloxymethyl)spiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate?
tert-butyl (5Z)-5-[(R)-tert-butylsulfinyl]imino-3-(oxan-2-yloxymethyl)spiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate has a molecular weight of 519.71 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5Z)-5-[(R)-tert-butylsulfinyl]imino-3-(oxan-2-yloxymethyl)spiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 176551159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).