tert-butyl (1S)-1-[[(R)-tert-butylsulfinyl]amino]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate

C22H33FN2O3S — CID 155774108

IUPACtert-butyl (1S)-1-[[(R)-tert-butylsulfinyl]amino]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)Cc1c(F)cccc1[C@H]2N[S@](=O)C(C)(C)C
InChIInChI=1S/C22H33FN2O3S/c1-20(2,3)28-19(26)25-12-10-22(11-13-25)14-16-15(8-7-9-17(16)23)18(22)24-29(27)21(4,5)6/h7-9,18,24H,10-14H2,1-6H3/t18-,29-/m1/s1
InChIKeyNBACUSUPMHUKPV-LDLUVENISA-N
MW424.58 g/mol
LogP4.49
Rot. Bonds2

About tert-butyl (1S)-1-[[(R)-tert-butylsulfinyl]amino]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate

tert-butyl (1S)-1-[[(R)-tert-butylsulfinyl]amino]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate (PubChem CID 155774108) has the molecular formula C22H33FN2O3S and a molecular weight of 424.58 g/mol. Its IUPAC name is tert-butyl (1S)-1-[[(R)-tert-butylsulfinyl]amino]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-1-[[(R)-tert-butylsulfinyl]amino]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
PubChem CID155774108
Molecular FormulaC22H33FN2O3S
Molecular Weight424.58 g/mol
Exact Mass424.22
IUPAC Nametert-butyl (1S)-1-[[(R)-tert-butylsulfinyl]amino]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)Cc1c(F)cccc1[C@H]2N[S@](=O)C(C)(C)C
InChIInChI=1S/C22H33FN2O3S/c1-20(2,3)28-19(26)25-12-10-22(11-13-25)14-16-15(8-7-9-17(16)23)18(22)24-29(27)21(4,5)6/h7-9,18,24H,10-14H2,1-6H3/t18-,29-/m1/s1
InChIKeyNBACUSUPMHUKPV-LDLUVENISA-N
XLogP4.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

t-Butyl 3-amino-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxylate hydrochloride
CID 18476130
tert-butyl N-{1,3-dihydrospiro[indene-2,4'-piperidin]-3-yl}carbamate hydrochloride
CID 154577396
Tert-butyl 3-amino-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxylate
CID 18476131
Tert-butyl 3-amino-6-fluoro-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxylate
CID 49760926
tert-butyl (S)-3,3-dimethylbutan-2-yl((R)-3-((R)-1,1-dimethylethylsulfinamido)-3-(4-fluorophenyl)hex-5-enyl)carbamate
CID 58485255
Tert-butyl 4-[[(5-fluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl)amino]methyl]piperidine-1-carboxylate
CID 122463541
(1S)-6-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylic acid
CID 139512035
(1R)-1-(tert-butylsulfamoylamino)-7-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylic acid
CID 139512598
N-[(1S)-5-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide;2,2,2-trifluoroacetic acid
CID 146485468
N-[(1S)-5-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
CID 146485469
[tert-butylsulfinyl-[(1S)-5-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino] 2,2,2-trifluoroacetate
CID 146485471
(R)-N-[(1S)-5-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide;2,2,2-trifluoroacetic acid
CID 146485473

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-[[(R)-tert-butylsulfinyl]amino]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl (1S)-1-[[(R)-tert-butylsulfinyl]amino]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate (CID 155774108) is tert-butyl (1S)-1-[[(R)-tert-butylsulfinyl]amino]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (1S)-1-[[(R)-tert-butylsulfinyl]amino]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (1S)-1-[[(R)-tert-butylsulfinyl]amino]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)Cc1c(F)cccc1[C@H]2N[S@](=O)C(C)(C)C.
What is the InChIKey of tert-butyl (1S)-1-[[(R)-tert-butylsulfinyl]amino]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is NBACUSUPMHUKPV-LDLUVENISA-N. The full InChI is InChI=1S/C22H33FN2O3S/c1-20(2,3)28-19(26)25-12-10-22(11-13-25)14-16-15(8-7-9-17(16)23)18(22)24-29(27)21(4,5)6/h7-9,18,24H,10-14H2,1-6H3/t18-,29-/m1/s1.
What are the key properties of tert-butyl (1S)-1-[[(R)-tert-butylsulfinyl]amino]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate?
tert-butyl (1S)-1-[[(R)-tert-butylsulfinyl]amino]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 424.58 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-1-[[(R)-tert-butylsulfinyl]amino]-4-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 155774108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).