[tert-butylsulfinyl-[(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino] 2,2,2-trifluoroacetate

C19H25F3N2O3S — CID 155388340

IUPAC[tert-butylsulfinyl-[(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino] 2,2,2-trifluoroacetate
SMILESCC(C)(C)S(=O)N(OC(=O)C(F)(F)F)[C@@H]1c2ccccc2CC12CCNCC2
InChIInChI=1S/C19H25F3N2O3S/c1-17(2,3)28(26)24(27-16(25)19(20,21)22)15-14-7-5-4-6-13(14)12-18(15)8-10-23-11-9-18/h4-7,15,23H,8-12H2,1-3H3/t15-,28?/m1/s1
InChIKeyDMOFSFDXJIKDPX-AATNMNKESA-N
MW418.48 g/mol
LogP3.44
Rot. Bonds3

About [tert-butylsulfinyl-[(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino] 2,2,2-trifluoroacetate

[tert-butylsulfinyl-[(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino] 2,2,2-trifluoroacetate (PubChem CID 155388340) has the molecular formula C19H25F3N2O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is [tert-butylsulfinyl-[(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[tert-butylsulfinyl-[(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino] 2,2,2-trifluoroacetate
PubChem CID155388340
Molecular FormulaC19H25F3N2O3S
Molecular Weight418.48 g/mol
Exact Mass418.15
IUPAC Name[tert-butylsulfinyl-[(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino] 2,2,2-trifluoroacetate
SMILESCC(C)(C)S(=O)N(OC(=O)C(F)(F)F)[C@@H]1c2ccccc2CC12CCNCC2
InChIInChI=1S/C19H25F3N2O3S/c1-17(2,3)28(26)24(27-16(25)19(20,21)22)15-14-7-5-4-6-13(14)12-18(15)8-10-23-11-9-18/h4-7,15,23H,8-12H2,1-3H3/t15-,28?/m1/s1
InChIKeyDMOFSFDXJIKDPX-AATNMNKESA-N
XLogP3.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(cyclopropylmethyl)-1'-methylsulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-1-amine;2,2,2-trifluoroacetic acid
CID 118744826
Spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;bis(2,2,2-trifluoroacetic acid)
CID 139512147
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
(R)-N-[(1S)-5-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
CID 146485474
tert-butyl (1S)-1-[[(R)-tert-butylsulfinyl]amino]-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 153580367
tert-butyl (1S)-1-(tert-butylsulfinylamino)-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 155164580
2-methyl-N-[(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]propane-2-sulfinamide;2,2,2-trifluoroacetic acid
CID 155388338
(R)-2-methyl-N-[(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]propane-2-sulfinamide;2,2,2-trifluoroacetic acid
CID 155388342
tert-butyl (S)-1-(((R)-tert-butylsulfinyl)amino)-4-fluoro-1,3-dihydrospiro[indene-2,4'-piperidine]-1'-carboxylate
CID 155774108

Frequently Asked Questions

What is the IUPAC name of [tert-butylsulfinyl-[(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [tert-butylsulfinyl-[(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino] 2,2,2-trifluoroacetate (CID 155388340) is [tert-butylsulfinyl-[(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [tert-butylsulfinyl-[(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [tert-butylsulfinyl-[(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino] 2,2,2-trifluoroacetate is CC(C)(C)S(=O)N(OC(=O)C(F)(F)F)[C@@H]1c2ccccc2CC12CCNCC2.
What is the InChIKey of [tert-butylsulfinyl-[(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino] 2,2,2-trifluoroacetate?
The InChIKey is DMOFSFDXJIKDPX-AATNMNKESA-N. The full InChI is InChI=1S/C19H25F3N2O3S/c1-17(2,3)28(26)24(27-16(25)19(20,21)22)15-14-7-5-4-6-13(14)12-18(15)8-10-23-11-9-18/h4-7,15,23H,8-12H2,1-3H3/t15-,28?/m1/s1.
What are the key properties of [tert-butylsulfinyl-[(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino] 2,2,2-trifluoroacetate?
[tert-butylsulfinyl-[(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino] 2,2,2-trifluoroacetate has a molecular weight of 418.48 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butylsulfinyl-[(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 155388340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).