5-O-tert-butyl 2-O-[[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl] 3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate

C25H35F3N4O6 — CID 135238336

IUPAC5-O-tert-butyl 2-O-[[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl] 3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
SMILESCOC12CN(C(=O)OCc3ncc(C(F)(F)F)cc3NC(=O)C(C)(C)C)CC1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C25H35F3N4O6/c1-22(2,3)19(33)30-17-8-15(25(26,27)28)9-29-18(17)12-37-20(34)31-10-16-11-32(14-24(16,13-31)36-7)21(35)38-23(4,5)6/h8-9,16H,10-14H2,1-7H3,(H,30,33)
InChIKeyMRPGYPGQBSRRSD-UHFFFAOYSA-N
MW544.57 g/mol
LogP4.29
Rot. Bonds4

About 5-O-tert-butyl 2-O-[[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl] 3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate

5-O-tert-butyl 2-O-[[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl] 3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate (PubChem CID 135238336) has the molecular formula C25H35F3N4O6 and a molecular weight of 544.57 g/mol. Its IUPAC name is 5-O-tert-butyl 2-O-[[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl] 3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 2-O-[[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl] 3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
PubChem CID135238336
Molecular FormulaC25H35F3N4O6
Molecular Weight544.57 g/mol
Exact Mass544.25
IUPAC Name5-O-tert-butyl 2-O-[[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl] 3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
SMILESCOC12CN(C(=O)OCc3ncc(C(F)(F)F)cc3NC(=O)C(C)(C)C)CC1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C25H35F3N4O6/c1-22(2,3)19(33)30-17-8-15(25(26,27)28)9-29-18(17)12-37-20(34)31-10-16-11-32(14-24(16,13-31)36-7)21(35)38-23(4,5)6/h8-9,16H,10-14H2,1-7H3,(H,30,33)
InChIKeyMRPGYPGQBSRRSD-UHFFFAOYSA-N
XLogP4.29
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.57
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-O-tert-butyl 2-O-[[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl] 3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate with MolForge

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Related Compounds

[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl (3aS,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 140890172
[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl (3aS,6aR)-3a-methoxy-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 140890171
[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2-(3-fluoro-4-sulfinamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 145279523
tert-butyl 1-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 166105257
5-O-tert-butyl 2-O-[[4-(trifluoromethoxy)phenyl]methyl] (3aS,6aS)-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 126720690
tert-butyl (3S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 86335159
tert-butyl (3aR,5R,6aS)-3a-methyl-5-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 145315931
tert-butyl 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 146380661
tert-butyl N-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 155729088
tert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 58563967
methyl 6-amino-5-[(3R)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carboxylate
CID 118868316
tert-butyl 3-[[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]methyl]azetidine-1-carboxylate
CID 178111804

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 2-O-[[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl] 3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 2-O-[[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl] 3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate (CID 135238336) is 5-O-tert-butyl 2-O-[[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl] 3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 2-O-[[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl] 3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 2-O-[[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl] 3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate is COC12CN(C(=O)OCc3ncc(C(F)(F)F)cc3NC(=O)C(C)(C)C)CC1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 5-O-tert-butyl 2-O-[[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl] 3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
The InChIKey is MRPGYPGQBSRRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F3N4O6/c1-22(2,3)19(33)30-17-8-15(25(26,27)28)9-29-18(17)12-37-20(34)31-10-16-11-32(14-24(16,13-31)36-7)21(35)38-23(4,5)6/h8-9,16H,10-14H2,1-7H3,(H,30,33).
What are the key properties of 5-O-tert-butyl 2-O-[[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl] 3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
5-O-tert-butyl 2-O-[[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl] 3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate has a molecular weight of 544.57 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 2-O-[[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl] 3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 135238336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).