tert-butyl 5-[(6-methoxy-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;5-[(6-methoxy-3-pyridinyl)oxy]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;2,2,2-trifluoroacetaldehyde

C33H45F3N4O7 — CID 167709637

IUPACtert-butyl 5-[(6-methoxy-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;5-[(6-methoxy-3-pyridinyl)oxy]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;2,2,2-trifluoroacetaldehyde
SMILESCOc1ccc(OC2CC3CN(C(=O)OC(C)(C)C)CC3C2)cn1.COc1ccc(OC2CC3CNCC3C2)cn1.O=CC(F)(F)F
InChIInChI=1S/C18H26N2O4.C13H18N2O2.C2HF3O/c1-18(2,3)24-17(21)20-10-12-7-15(8-13(12)11-20)23-14-5-6-16(22-4)19-9-14;1-16-13-3-2-11(8-15-13)17-12-4-9-6-14-7-10(9)5-12;3-2(4,5)1-6/h5-6,9,12-13,15H,7-8,10-11H2,1-4H3;2-3,8-10,12,14H,4-7H2,1H3;1H
InChIKeyZPWJQBUENSYIFW-UHFFFAOYSA-N
MW666.74 g/mol
LogP5.33
Rot. Bonds6

About tert-butyl 5-[(6-methoxy-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;5-[(6-methoxy-3-pyridinyl)oxy]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;2,2,2-trifluoroacetaldehyde

tert-butyl 5-[(6-methoxy-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;5-[(6-methoxy-3-pyridinyl)oxy]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;2,2,2-trifluoroacetaldehyde (PubChem CID 167709637) has the molecular formula C33H45F3N4O7 and a molecular weight of 666.74 g/mol. Its IUPAC name is tert-butyl 5-[(6-methoxy-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;5-[(6-methoxy-3-pyridinyl)oxy]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nametert-butyl 5-[(6-methoxy-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;5-[(6-methoxy-3-pyridinyl)oxy]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;2,2,2-trifluoroacetaldehyde
PubChem CID167709637
Molecular FormulaC33H45F3N4O7
Molecular Weight666.74 g/mol
Exact Mass666.32
IUPAC Nametert-butyl 5-[(6-methoxy-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;5-[(6-methoxy-3-pyridinyl)oxy]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;2,2,2-trifluoroacetaldehyde
SMILESCOc1ccc(OC2CC3CN(C(=O)OC(C)(C)C)CC3C2)cn1.COc1ccc(OC2CC3CNCC3C2)cn1.O=CC(F)(F)F
InChIInChI=1S/C18H26N2O4.C13H18N2O2.C2HF3O/c1-18(2,3)24-17(21)20-10-12-7-15(8-13(12)11-20)23-14-5-6-16(22-4)19-9-14;1-16-13-3-2-11(8-15-13)17-12-4-9-6-14-7-10(9)5-12;3-2(4,5)1-6/h5-6,9,12-13,15H,7-8,10-11H2,1-4H3;2-3,8-10,12,14H,4-7H2,1H3;1H
InChIKeyZPWJQBUENSYIFW-UHFFFAOYSA-N
XLogP5.33
TPSA121.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.74
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl 5-[(6-methoxy-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;5-[(6-methoxy-3-pyridinyl)oxy]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

tert-butyl (2R,4R)-2-ethenyl-4-[(6-methoxy-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 156738685
tert-butyl (3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 6558904
tert-butyl 3-[(6-piperazin-1-yl-3-pyridinyl)oxy]azetidine-1-carboxylate
CID 58456721
tert-butyl 3-[(6-cyano-3-pyridinyl)oxy]azetidine-1-carboxylate
CID 162385936
tert-butyl 3-(6-methoxy-3-pyridinyl)piperidine-1-carboxylate
CID 163238292
tert-butyl 3-[(6-chloro-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 86696181
tert-butyl 3-(4-hydroxyphenoxy)azetidine-1-carboxylate
CID 162516277
tert-butyl 4-[(6-bromo-3-pyridinyl)oxy]piperidine-1-carboxylate
CID 119087105
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate
CID 165147870
tert-butyl (3aS,6aR)-3-(6-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate
CID 68971835
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 4-[1-fluoro-1-[(6-methoxy-3-pyridinyl)sulfonyl]ethyl]piperidine-1-carboxylate;5-(1-fluoro-1-piperidin-4-ylethyl)sulfonyl-2-methoxypyridine;dihydrochloride
CID 158298513

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(6-methoxy-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;5-[(6-methoxy-3-pyridinyl)oxy]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;2,2,2-trifluoroacetaldehyde?
The IUPAC name of tert-butyl 5-[(6-methoxy-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;5-[(6-methoxy-3-pyridinyl)oxy]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;2,2,2-trifluoroacetaldehyde (CID 167709637) is tert-butyl 5-[(6-methoxy-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;5-[(6-methoxy-3-pyridinyl)oxy]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for tert-butyl 5-[(6-methoxy-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;5-[(6-methoxy-3-pyridinyl)oxy]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for tert-butyl 5-[(6-methoxy-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;5-[(6-methoxy-3-pyridinyl)oxy]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;2,2,2-trifluoroacetaldehyde is COc1ccc(OC2CC3CN(C(=O)OC(C)(C)C)CC3C2)cn1.COc1ccc(OC2CC3CNCC3C2)cn1.O=CC(F)(F)F.
What is the InChIKey of tert-butyl 5-[(6-methoxy-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;5-[(6-methoxy-3-pyridinyl)oxy]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;2,2,2-trifluoroacetaldehyde?
The InChIKey is ZPWJQBUENSYIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4.C13H18N2O2.C2HF3O/c1-18(2,3)24-17(21)20-10-12-7-15(8-13(12)11-20)23-14-5-6-16(22-4)19-9-14;1-16-13-3-2-11(8-15-13)17-12-4-9-6-14-7-10(9)5-12;3-2(4,5)1-6/h5-6,9,12-13,15H,7-8,10-11H2,1-4H3;2-3,8-10,12,14H,4-7H2,1H3;1H.
What are the key properties of tert-butyl 5-[(6-methoxy-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;5-[(6-methoxy-3-pyridinyl)oxy]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;2,2,2-trifluoroacetaldehyde?
tert-butyl 5-[(6-methoxy-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;5-[(6-methoxy-3-pyridinyl)oxy]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;2,2,2-trifluoroacetaldehyde has a molecular weight of 666.74 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(6-methoxy-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;5-[(6-methoxy-3-pyridinyl)oxy]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 167709637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).