tert-butyl 3-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrrolidine-1-carboxylate

C21H28FN3O6S — CID 155103683

IUPACtert-butyl 3-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2CCc3cc(O)c(N4CC(=O)NS4(=O)=O)c(F)c3C2)C1
InChIInChI=1S/C21H28FN3O6S/c1-21(2,3)31-20(28)24-7-6-14(10-24)12-4-5-13-9-16(26)19(18(22)15(13)8-12)25-11-17(27)23-32(25,29)30/h9,12,14,26H,4-8,10-11H2,1-3H3,(H,23,27)
InChIKeyNKPNHOCQBGMPBL-UHFFFAOYSA-N
MW469.54 g/mol
LogP2.07
Rot. Bonds2

About tert-butyl 3-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrrolidine-1-carboxylate (PubChem CID 155103683) has the molecular formula C21H28FN3O6S and a molecular weight of 469.54 g/mol. Its IUPAC name is tert-butyl 3-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrrolidine-1-carboxylate
PubChem CID155103683
Molecular FormulaC21H28FN3O6S
Molecular Weight469.54 g/mol
Exact Mass469.17
IUPAC Nametert-butyl 3-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2CCc3cc(O)c(N4CC(=O)NS4(=O)=O)c(F)c3C2)C1
InChIInChI=1S/C21H28FN3O6S/c1-21(2,3)31-20(28)24-7-6-14(10-24)12-4-5-13-9-16(26)19(18(22)15(13)8-12)25-11-17(27)23-32(25,29)30/h9,12,14,26H,4-8,10-11H2,1-3H3,(H,23,27)
InChIKeyNKPNHOCQBGMPBL-UHFFFAOYSA-N
XLogP2.07
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

5-[(7R)-7-(aminomethyl)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 162756719
5-[(7S)-7-(4,4-difluorobutyl)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 158021318
5-[(7S)-7-amino-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176509508
5-[(7R)-7-amino-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176509509
5-(8-fluoro-6-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155346481
5-[7-[2-(dimethylamino)ethyl]-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169128171
5-[(7R)-7-(dimethylamino)-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176509519
5-[(3S)-5-fluoro-7-hydroxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103155
5-[8-fluoro-6-hydroxy-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103164
azanium N-tert-butyl-N-[[4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydro-1H-inden-2-yl]methyl]carbamate
CID 169324281
tert-butyl 3-[2-fluoro-4-phenylmethoxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenoxy]pyrrolidine-1-carboxylate
CID 172607932
tert-butyl N-[(3S)-5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-2H-thiochromen-3-yl]carbamate
CID 168884291

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrrolidine-1-carboxylate (CID 155103683) is tert-butyl 3-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2CCc3cc(O)c(N4CC(=O)NS4(=O)=O)c(F)c3C2)C1.
What is the InChIKey of tert-butyl 3-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is NKPNHOCQBGMPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O6S/c1-21(2,3)31-20(28)24-7-6-14(10-24)12-4-5-13-9-16(26)19(18(22)15(13)8-12)25-11-17(27)23-32(25,29)30/h9,12,14,26H,4-8,10-11H2,1-3H3,(H,23,27).
What are the key properties of tert-butyl 3-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 469.54 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155103683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).