tert-butyl (2S)-2-[[5-fluoro-2-methoxy-6-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propoxy]-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate

C21H25F8N3O5 — CID 126721614

IUPACtert-butyl (2S)-2-[[5-fluoro-2-methoxy-6-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propoxy]-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1nc(OCC(F)(C(F)(F)F)C(F)(F)F)c(F)cc1CNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H25F8N3O5/c1-18(2,3)37-17(34)32-7-5-6-13(32)14(33)30-9-11-8-12(22)16(31-15(11)35-4)36-10-19(23,20(24,25)26)21(27,28)29/h8,13H,5-7,9-10H2,1-4H3,(H,30,33)/t13-/m0/s1
InChIKeyGJBJNPHLUWBOJL-ZDUSSCGKSA-N
MW551.43 g/mol
LogP4.46
Rot. Bonds7

About tert-butyl (2S)-2-[[5-fluoro-2-methoxy-6-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propoxy]-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[5-fluoro-2-methoxy-6-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propoxy]-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 126721614) has the molecular formula C21H25F8N3O5 and a molecular weight of 551.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-fluoro-2-methoxy-6-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propoxy]-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[5-fluoro-2-methoxy-6-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propoxy]-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID126721614
Molecular FormulaC21H25F8N3O5
Molecular Weight551.43 g/mol
Exact Mass551.17
IUPAC Nametert-butyl (2S)-2-[[5-fluoro-2-methoxy-6-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propoxy]-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1nc(OCC(F)(C(F)(F)F)C(F)(F)F)c(F)cc1CNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H25F8N3O5/c1-18(2,3)37-17(34)32-7-5-6-13(32)14(33)30-9-11-8-12(22)16(31-15(11)35-4)36-10-19(23,20(24,25)26)21(27,28)29/h8,13H,5-7,9-10H2,1-4H3,(H,30,33)/t13-/m0/s1
InChIKeyGJBJNPHLUWBOJL-ZDUSSCGKSA-N
XLogP4.46
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.43
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-butyl-N-[[5-fluoro-2-methoxy-6-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propoxy]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 126722045
tert-butyl 2-[[5-fluoro-6-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-2-methoxy-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 126721892
tert-butyl (2S)-2-[[5-fluoro-6-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-2-methoxy-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 126721893
(2S)-N-[[6-[[(1R)-3,3-difluorocyclopentyl]methoxy]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-1-methylpyrrolidine-2-carboxamide
CID 126721865
tert-butyl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 4826015
tert-butyl 2-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 122262593
2-[[5-fluoro-2-methoxy-6-(oxan-4-ylidenemethyl)-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 126721588
tert-butyl (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 70053161
tert-butyl 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 110632203
tert-butyl (2S)-2-[[5-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 162594787
tert-butyl (2R)-2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 52855119
tert-butyl 2-[(3-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 10544841

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-fluoro-2-methoxy-6-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propoxy]-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[5-fluoro-2-methoxy-6-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propoxy]-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 126721614) is tert-butyl (2S)-2-[[5-fluoro-2-methoxy-6-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propoxy]-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[5-fluoro-2-methoxy-6-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propoxy]-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[5-fluoro-2-methoxy-6-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propoxy]-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate is COc1nc(OCC(F)(C(F)(F)F)C(F)(F)F)c(F)cc1CNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[5-fluoro-2-methoxy-6-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propoxy]-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is GJBJNPHLUWBOJL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H25F8N3O5/c1-18(2,3)37-17(34)32-7-5-6-13(32)14(33)30-9-11-8-12(22)16(31-15(11)35-4)36-10-19(23,20(24,25)26)21(27,28)29/h8,13H,5-7,9-10H2,1-4H3,(H,30,33)/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[5-fluoro-2-methoxy-6-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propoxy]-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[5-fluoro-2-methoxy-6-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propoxy]-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 551.43 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[5-fluoro-2-methoxy-6-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propoxy]-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 126721614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).