tert-butyl 1-(tert-butylsulfinylamino)-7-fluoro-2,3-dihydro-1H-indene-2-carboxylate

C18H26FNO3S — CID 90089901

IUPACtert-butyl 1-(tert-butylsulfinylamino)-7-fluoro-2,3-dihydro-1H-indene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1Cc2cccc(F)c2C1NS(=O)C(C)(C)C
InChIInChI=1S/C18H26FNO3S/c1-17(2,3)23-16(21)12-10-11-8-7-9-13(19)14(11)15(12)20-24(22)18(4,5)6/h7-9,12,15,20H,10H2,1-6H3
InChIKeyUSDGAVUNUDMGFB-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.43
Rot. Bonds3

About tert-butyl 1-(tert-butylsulfinylamino)-7-fluoro-2,3-dihydro-1H-indene-2-carboxylate

tert-butyl 1-(tert-butylsulfinylamino)-7-fluoro-2,3-dihydro-1H-indene-2-carboxylate (PubChem CID 90089901) has the molecular formula C18H26FNO3S and a molecular weight of 355.48 g/mol. Its IUPAC name is tert-butyl 1-(tert-butylsulfinylamino)-7-fluoro-2,3-dihydro-1H-indene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(tert-butylsulfinylamino)-7-fluoro-2,3-dihydro-1H-indene-2-carboxylate
PubChem CID90089901
Molecular FormulaC18H26FNO3S
Molecular Weight355.48 g/mol
Exact Mass355.16
IUPAC Nametert-butyl 1-(tert-butylsulfinylamino)-7-fluoro-2,3-dihydro-1H-indene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1Cc2cccc(F)c2C1NS(=O)C(C)(C)C
InChIInChI=1S/C18H26FNO3S/c1-17(2,3)23-16(21)12-10-11-8-7-9-13(19)14(11)15(12)20-24(22)18(4,5)6/h7-9,12,15,20H,10H2,1-6H3
InChIKeyUSDGAVUNUDMGFB-UHFFFAOYSA-N
XLogP3.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(tert-butylsulfinylamino)-7-fluoro-2,3-dihydro-1H-indene-2-carboxylic acid
CID 90072471
tert-butyl 7-fluoro-2,3-dihydro-1-benzofuran-2-carboxylate
CID 135394558
2-methylpropyl (4S,5R)-4-[[(R)-tert-butylsulfinyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate
CID 163801945
tert-butyl 2-(3-fluorobenzoyl)cyclopropane-1-carboxylate
CID 54203186
tert-butyl N-[2-(8-fluoro-4-hydroxy-3,4-dihydro-1H-isochromen-1-yl)ethyl]carbamate
CID 168876059
tert-butyl (2R,3R,4S)-4-amino-3-hydroxy-4-(3-methylbutylamino)-2,3-dihydro-1H-naphthalene-2-carboxylate
CID 67866592
tert-butyl (1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
CID 101004965
tert-butyl (1S,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
CID 101004961
N-[(1R,2S)-2-(2-bromo-3-fluorophenoxy)cyclobutyl]-2-methylpropane-2-sulfinamide
CID 167335279
tert-butyl 4-[N'-[2-(2,6-difluorophenyl)cyclopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111815337
methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2,3-dihydro-1-benzofuran-2-carboxylate
CID 90089975
tert-butyl 4-(2-fluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 53485826

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(tert-butylsulfinylamino)-7-fluoro-2,3-dihydro-1H-indene-2-carboxylate?
The IUPAC name of tert-butyl 1-(tert-butylsulfinylamino)-7-fluoro-2,3-dihydro-1H-indene-2-carboxylate (CID 90089901) is tert-butyl 1-(tert-butylsulfinylamino)-7-fluoro-2,3-dihydro-1H-indene-2-carboxylate.
What is the SMILES notation for tert-butyl 1-(tert-butylsulfinylamino)-7-fluoro-2,3-dihydro-1H-indene-2-carboxylate?
The canonical SMILES for tert-butyl 1-(tert-butylsulfinylamino)-7-fluoro-2,3-dihydro-1H-indene-2-carboxylate is CC(C)(C)OC(=O)C1Cc2cccc(F)c2C1NS(=O)C(C)(C)C.
What is the InChIKey of tert-butyl 1-(tert-butylsulfinylamino)-7-fluoro-2,3-dihydro-1H-indene-2-carboxylate?
The InChIKey is USDGAVUNUDMGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FNO3S/c1-17(2,3)23-16(21)12-10-11-8-7-9-13(19)14(11)15(12)20-24(22)18(4,5)6/h7-9,12,15,20H,10H2,1-6H3.
What are the key properties of tert-butyl 1-(tert-butylsulfinylamino)-7-fluoro-2,3-dihydro-1H-indene-2-carboxylate?
tert-butyl 1-(tert-butylsulfinylamino)-7-fluoro-2,3-dihydro-1H-indene-2-carboxylate has a molecular weight of 355.48 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(tert-butylsulfinylamino)-7-fluoro-2,3-dihydro-1H-indene-2-carboxylate is sourced from PubChem (CID 90089901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).