tert-butyl (3Z)-3-[[4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-phenylmethoxyphenyl]methylidene]pyrrolidine-1-carboxylate

C25H28FN3O5S — CID 172608152

IUPACtert-butyl (3Z)-3-[[4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-phenylmethoxyphenyl]methylidene]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC/C(=C/c2cc(F)c(N3CC(=O)NS3=O)c(OCc3ccccc3)c2)C1
InChIInChI=1S/C25H28FN3O5S/c1-25(2,3)34-24(31)28-10-9-18(14-28)11-19-12-20(26)23(29-15-22(30)27-35(29)32)21(13-19)33-16-17-7-5-4-6-8-17/h4-8,11-13H,9-10,14-16H2,1-3H3,(H,27,30)/b18-11-
InChIKeyRYLAEXFUMAJTOS-WQRHYEAKSA-N
MW501.58 g/mol
LogP3.94
Rot. Bonds5

About tert-butyl (3Z)-3-[[4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-phenylmethoxyphenyl]methylidene]pyrrolidine-1-carboxylate

tert-butyl (3Z)-3-[[4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-phenylmethoxyphenyl]methylidene]pyrrolidine-1-carboxylate (PubChem CID 172608152) has the molecular formula C25H28FN3O5S and a molecular weight of 501.58 g/mol. Its IUPAC name is tert-butyl (3Z)-3-[[4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-phenylmethoxyphenyl]methylidene]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3Z)-3-[[4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-phenylmethoxyphenyl]methylidene]pyrrolidine-1-carboxylate
PubChem CID172608152
Molecular FormulaC25H28FN3O5S
Molecular Weight501.58 g/mol
Exact Mass501.17
IUPAC Nametert-butyl (3Z)-3-[[4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-phenylmethoxyphenyl]methylidene]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC/C(=C/c2cc(F)c(N3CC(=O)NS3=O)c(OCc3ccccc3)c2)C1
InChIInChI=1S/C25H28FN3O5S/c1-25(2,3)34-24(31)28-10-9-18(14-28)11-19-12-20(26)23(29-15-22(30)27-35(29)32)21(13-19)33-16-17-7-5-4-6-8-17/h4-8,11-13H,9-10,14-16H2,1-3H3,(H,27,30)/b18-11-
InChIKeyRYLAEXFUMAJTOS-WQRHYEAKSA-N
XLogP3.94
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]oxyacetate
CID 156517782
tert-butyl 3-[(3,5-difluoro-4-formylphenyl)methylidene]pyrrolidine-1-carboxylate
CID 170959890
tert-butyl 4-[[6-[2-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-phenylmethoxyphenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfanyl]piperidine-1-carboxylate
CID 176675172
tert-butyl 8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162458375
tert-butyl 7-phenylmethoxy-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 151983150
tert-butyl (3E)-3-[[4-(benzhydrylideneamino)phenyl]methylidene]pyrrolidine-1-carboxylate
CID 166035748
tert-butyl 4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155764380
tert-butyl 4-(5-fluoro-3-phenylmethoxy-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170972814
tert-butyl 5-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane;propane
CID 145043081
tert-butyl N-benzyl-N-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-6-yl]carbamate
CID 169122688
tert-butyl 2-[2-[3-fluoro-5-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]pyrrolidine-1-carboxylate
CID 169242234
2-[4-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]pyrazol-1-yl]acetaldehyde
CID 156799175

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3Z)-3-[[4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-phenylmethoxyphenyl]methylidene]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3Z)-3-[[4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-phenylmethoxyphenyl]methylidene]pyrrolidine-1-carboxylate (CID 172608152) is tert-butyl (3Z)-3-[[4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-phenylmethoxyphenyl]methylidene]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3Z)-3-[[4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-phenylmethoxyphenyl]methylidene]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3Z)-3-[[4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-phenylmethoxyphenyl]methylidene]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC/C(=C/c2cc(F)c(N3CC(=O)NS3=O)c(OCc3ccccc3)c2)C1.
What is the InChIKey of tert-butyl (3Z)-3-[[4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-phenylmethoxyphenyl]methylidene]pyrrolidine-1-carboxylate?
The InChIKey is RYLAEXFUMAJTOS-WQRHYEAKSA-N. The full InChI is InChI=1S/C25H28FN3O5S/c1-25(2,3)34-24(31)28-10-9-18(14-28)11-19-12-20(26)23(29-15-22(30)27-35(29)32)21(13-19)33-16-17-7-5-4-6-8-17/h4-8,11-13H,9-10,14-16H2,1-3H3,(H,27,30)/b18-11-.
What are the key properties of tert-butyl (3Z)-3-[[4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-phenylmethoxyphenyl]methylidene]pyrrolidine-1-carboxylate?
tert-butyl (3Z)-3-[[4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-phenylmethoxyphenyl]methylidene]pyrrolidine-1-carboxylate has a molecular weight of 501.58 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3Z)-3-[[4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-phenylmethoxyphenyl]methylidene]pyrrolidine-1-carboxylate is sourced from PubChem (CID 172608152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).