tert-butyl 3-[2-fluoro-4-phenylmethoxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenoxy]pyrrolidine-1-carboxylate

C24H28FN3O7S — CID 172607932

IUPACtert-butyl 3-[2-fluoro-4-phenylmethoxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(OCc3ccccc3)c(N3CC(=O)NS3(=O)=O)c2F)C1
InChIInChI=1S/C24H28FN3O7S/c1-24(2,3)35-23(30)27-12-11-17(13-27)34-18-9-10-19(33-15-16-7-5-4-6-8-16)22(21(18)25)28-14-20(29)26-36(28,31)32/h4-10,17H,11-15H2,1-3H3,(H,26,29)
InChIKeyPERGVQHHSLFCNL-UHFFFAOYSA-N
MW521.57 g/mol
LogP2.97
Rot. Bonds6

About tert-butyl 3-[2-fluoro-4-phenylmethoxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenoxy]pyrrolidine-1-carboxylate

tert-butyl 3-[2-fluoro-4-phenylmethoxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenoxy]pyrrolidine-1-carboxylate (PubChem CID 172607932) has the molecular formula C24H28FN3O7S and a molecular weight of 521.57 g/mol. Its IUPAC name is tert-butyl 3-[2-fluoro-4-phenylmethoxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-fluoro-4-phenylmethoxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenoxy]pyrrolidine-1-carboxylate
PubChem CID172607932
Molecular FormulaC24H28FN3O7S
Molecular Weight521.57 g/mol
Exact Mass521.16
IUPAC Nametert-butyl 3-[2-fluoro-4-phenylmethoxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(OCc3ccccc3)c(N3CC(=O)NS3(=O)=O)c2F)C1
InChIInChI=1S/C24H28FN3O7S/c1-24(2,3)35-23(30)27-12-11-17(13-27)34-18-9-10-19(33-15-16-7-5-4-6-8-16)22(21(18)25)28-14-20(29)26-36(28,31)32/h4-10,17H,11-15H2,1-3H3,(H,26,29)
InChIKeyPERGVQHHSLFCNL-UHFFFAOYSA-N
XLogP2.97
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[2-fluoro-4-phenylmethoxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenoxy]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]piperazine-1-carboxylate
CID 156508013
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-(2-phenylmethoxyphenoxy)piperidine-1-carboxylate
CID 67313124
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
tert-butyl (3S)-5-fluoro-3-(4-methylpentyl)-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155618451
tert-butyl N-[2-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]carbamate
CID 155618368
tert-butyl (3S)-3-[(5-phenylmethoxy-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 134579999
5-[3-[2-(3-ethylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)ethynyl]-2-fluoro-6-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176675267
5-(8-fluoro-6-phenylmethoxy-2-piperidin-4-yl-3,4-dihydro-1H-isoquinolin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one;2,2,2-trifluoroacetic acid
CID 155103600
5-(7-amino-1-fluoro-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103623
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
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-fluoro-4-phenylmethoxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-fluoro-4-phenylmethoxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenoxy]pyrrolidine-1-carboxylate (CID 172607932) is tert-butyl 3-[2-fluoro-4-phenylmethoxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-fluoro-4-phenylmethoxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-fluoro-4-phenylmethoxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(OCc3ccccc3)c(N3CC(=O)NS3(=O)=O)c2F)C1.
What is the InChIKey of tert-butyl 3-[2-fluoro-4-phenylmethoxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is PERGVQHHSLFCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O7S/c1-24(2,3)35-23(30)27-12-11-17(13-27)34-18-9-10-19(33-15-16-7-5-4-6-8-16)22(21(18)25)28-14-20(29)26-36(28,31)32/h4-10,17H,11-15H2,1-3H3,(H,26,29).
What are the key properties of tert-butyl 3-[2-fluoro-4-phenylmethoxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenoxy]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-fluoro-4-phenylmethoxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 521.57 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-fluoro-4-phenylmethoxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 172607932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).