tert-butyl (3Z)-3-[(R)-tert-butylsulfinyl]imino-6-fluorospiro[1H-indene-2,4'-piperidine]-1'-carboxylate

C22H31FN2O3S — CID 176654489

IUPACtert-butyl (3Z)-3-[(R)-tert-butylsulfinyl]imino-6-fluorospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)Cc1cc(F)ccc1/C2=N\[S@](=O)C(C)(C)C
InChIInChI=1S/C22H31FN2O3S/c1-20(2,3)28-19(26)25-11-9-22(10-12-25)14-15-13-16(23)7-8-17(15)18(22)24-29(27)21(4,5)6/h7-8,13H,9-12,14H2,1-6H3/b24-18+/t29-/m1/s1
InChIKeyQPHDWWHMPKGQPR-DCJXEWPGSA-N
MW422.57 g/mol
LogP4.65
Rot. Bonds1

About tert-butyl (3Z)-3-[(R)-tert-butylsulfinyl]imino-6-fluorospiro[1H-indene-2,4'-piperidine]-1'-carboxylate

tert-butyl (3Z)-3-[(R)-tert-butylsulfinyl]imino-6-fluorospiro[1H-indene-2,4'-piperidine]-1'-carboxylate (PubChem CID 176654489) has the molecular formula C22H31FN2O3S and a molecular weight of 422.57 g/mol. Its IUPAC name is tert-butyl (3Z)-3-[(R)-tert-butylsulfinyl]imino-6-fluorospiro[1H-indene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (3Z)-3-[(R)-tert-butylsulfinyl]imino-6-fluorospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
PubChem CID176654489
Molecular FormulaC22H31FN2O3S
Molecular Weight422.57 g/mol
Exact Mass422.20
IUPAC Nametert-butyl (3Z)-3-[(R)-tert-butylsulfinyl]imino-6-fluorospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)Cc1cc(F)ccc1/C2=N\[S@](=O)C(C)(C)C
InChIInChI=1S/C22H31FN2O3S/c1-20(2,3)28-19(26)25-11-9-22(10-12-25)14-15-13-16(23)7-8-17(15)18(22)24-29(27)21(4,5)6/h7-8,13H,9-12,14H2,1-6H3/b24-18+/t29-/m1/s1
InChIKeyQPHDWWHMPKGQPR-DCJXEWPGSA-N
XLogP4.65
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (3Z)-3-[(R)-tert-butylsulfinyl]imino-6-fluorospiro[1H-indene-2,4'-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 (3Z)-3-methylsulfinyliminospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 169304975
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 (6Z)-6-[(R)-tert-butylsulfinyl]imino-2-methylspiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 155623250
tert-butyl 1-[[(R)-tert-butylsulfinyl]amino]-5-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 156751756
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 7-fluorospiro[2,4-dihydro-1H-quinoline-3,4'-piperidine]-1'-carboxylate
CID 66570818
tert-butyl 6-isocyano-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 156626381
tert-butyl-[[6-cyclopropyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-indene-2,4'-piperidine]-1-ylidene]amino]-oxidosulfanium
CID 175753359
tert-butyl 5-methylsulfanyl-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 142433829
tert-butyl (1R)-1-amino-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 96530623

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3Z)-3-[(R)-tert-butylsulfinyl]imino-6-fluorospiro[1H-indene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl (3Z)-3-[(R)-tert-butylsulfinyl]imino-6-fluorospiro[1H-indene-2,4'-piperidine]-1'-carboxylate (CID 176654489) is tert-butyl (3Z)-3-[(R)-tert-butylsulfinyl]imino-6-fluorospiro[1H-indene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (3Z)-3-[(R)-tert-butylsulfinyl]imino-6-fluorospiro[1H-indene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (3Z)-3-[(R)-tert-butylsulfinyl]imino-6-fluorospiro[1H-indene-2,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)Cc1cc(F)ccc1/C2=N\[S@](=O)C(C)(C)C.
What is the InChIKey of tert-butyl (3Z)-3-[(R)-tert-butylsulfinyl]imino-6-fluorospiro[1H-indene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is QPHDWWHMPKGQPR-DCJXEWPGSA-N. The full InChI is InChI=1S/C22H31FN2O3S/c1-20(2,3)28-19(26)25-11-9-22(10-12-25)14-15-13-16(23)7-8-17(15)18(22)24-29(27)21(4,5)6/h7-8,13H,9-12,14H2,1-6H3/b24-18+/t29-/m1/s1.
What are the key properties of tert-butyl (3Z)-3-[(R)-tert-butylsulfinyl]imino-6-fluorospiro[1H-indene-2,4'-piperidine]-1'-carboxylate?
tert-butyl (3Z)-3-[(R)-tert-butylsulfinyl]imino-6-fluorospiro[1H-indene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 422.57 g/mol, XLogP of 4.65, 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-[(R)-tert-butylsulfinyl]imino-6-fluorospiro[1H-indene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 176654489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).