methyl 3-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynoate

C21H28N2O3S — CID 171454761

IUPACmethyl 3-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynoate
SMILESCOC(=O)C#Cc1ccc2c(c1)[C@@H](N[S@](=O)C(C)(C)C)C1(CCNCC1)C2
InChIInChI=1S/C21H28N2O3S/c1-20(2,3)27(25)23-19-17-13-15(6-8-18(24)26-4)5-7-16(17)14-21(19)9-11-22-12-10-21/h5,7,13,19,22-23H,9-12,14H2,1-4H3/t19-,27-/m1/s1
InChIKeyNSSPJNUOZNRKSL-XHCCPWGMSA-N
MW388.53 g/mol
LogP2.23
Rot. Bonds2

About methyl 3-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynoate

methyl 3-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynoate (PubChem CID 171454761) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is methyl 3-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynoate
PubChem CID171454761
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Namemethyl 3-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynoate
SMILESCOC(=O)C#Cc1ccc2c(c1)[C@@H](N[S@](=O)C(C)(C)C)C1(CCNCC1)C2
InChIInChI=1S/C21H28N2O3S/c1-20(2,3)27(25)23-19-17-13-15(6-8-18(24)26-4)5-7-16(17)14-21(19)9-11-22-12-10-21/h5,7,13,19,22-23H,9-12,14H2,1-4H3/t19-,27-/m1/s1
InChIKeyNSSPJNUOZNRKSL-XHCCPWGMSA-N
XLogP2.23
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(R)-N-[(1S)-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
CID 164743854
2-methyl-N-[(1R)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]propane-2-sulfinamide
CID 156636998
(R)-N-[(1S)-6-(2-methoxyethylsulfanyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
CID 171454740
tert-butyl (1S)-1-(tert-butylsulfinylamino)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 142433818
ethyl 3-[(3S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynoate
CID 170552011
tert-butyl (1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate;(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;hydrochloride
CID 163922648
3-(tert-butylsulfanylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile
CID 167048203
(R)-N-[(1S)-6-(hydroxymethyl)-1'-(2,2,2-trifluoroacetyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
CID 165153703
CID 167585761
CID 167585761
(R)-2-methyl-N-[(6S)-spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]propane-2-sulfinamide
CID 151205866
(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylic acid
CID 146485682
[(1S)-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamic acid
CID 139512164

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynoate?
The IUPAC name of methyl 3-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynoate (CID 171454761) is methyl 3-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynoate.
What is the SMILES notation for methyl 3-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynoate?
The canonical SMILES for methyl 3-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynoate is COC(=O)C#Cc1ccc2c(c1)[C@@H](N[S@](=O)C(C)(C)C)C1(CCNCC1)C2.
What is the InChIKey of methyl 3-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynoate?
The InChIKey is NSSPJNUOZNRKSL-XHCCPWGMSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-20(2,3)27(25)23-19-17-13-15(6-8-18(24)26-4)5-7-16(17)14-21(19)9-11-22-12-10-21/h5,7,13,19,22-23H,9-12,14H2,1-4H3/t19-,27-/m1/s1.
What are the key properties of methyl 3-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynoate?
methyl 3-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynoate has a molecular weight of 388.53 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynoate is sourced from PubChem (CID 171454761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).