tert-butyl (8R,9aS)-5-oxo-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylate

C19H24F3N3O4 — CID 140644893

IUPACtert-butyl (8R,9aS)-5-oxo-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)N2C[C@H](Oc3ccc(C(F)(F)F)cn3)C[C@H]2C1
InChIInChI=1S/C19H24F3N3O4/c1-18(2,3)29-17(27)24-7-6-16(26)25-11-14(8-13(25)10-24)28-15-5-4-12(9-23-15)19(20,21)22/h4-5,9,13-14H,6-8,10-11H2,1-3H3/t13-,14+/m0/s1
InChIKeyJYHBKBQVNCGEBO-UONOGXRCSA-N
MW415.41 g/mol
LogP3.09
Rot. Bonds2

About tert-butyl (8R,9aS)-5-oxo-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylate

tert-butyl (8R,9aS)-5-oxo-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylate (PubChem CID 140644893) has the molecular formula C19H24F3N3O4 and a molecular weight of 415.41 g/mol. Its IUPAC name is tert-butyl (8R,9aS)-5-oxo-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (8R,9aS)-5-oxo-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylate
PubChem CID140644893
Molecular FormulaC19H24F3N3O4
Molecular Weight415.41 g/mol
Exact Mass415.17
IUPAC Nametert-butyl (8R,9aS)-5-oxo-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)N2C[C@H](Oc3ccc(C(F)(F)F)cn3)C[C@H]2C1
InChIInChI=1S/C19H24F3N3O4/c1-18(2,3)29-17(27)24-7-6-16(26)25-11-14(8-13(25)10-24)28-15-5-4-12(9-23-15)19(20,21)22/h4-5,9,13-14H,6-8,10-11H2,1-3H3/t13-,14+/m0/s1
InChIKeyJYHBKBQVNCGEBO-UONOGXRCSA-N
XLogP3.09
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (8R,9aS)-5-oxo-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylate with MolForge

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Related Compounds

1-((2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(pyridin-2-yloxy)pyrrolidin-1-yl)ethanone
CID 44598903
US11045457, Example 35
CID 146401833
US11045457, Example 165
CID 146402188
US11045457, Example 133
CID 146423601
US11045457, Example 149
CID 146423655
1-Methyl-4-(4-{[5-(trifluoromethyl)pyridin-2-YL]oxy}piperidine-1-carbonyl)pyrrolidin-2-one
CID 71798776
US11203600, Example 34
CID 142476068
US11045457, Example 134
CID 146423592
Ethyl 4-oxo-4-(4-((5-(trifluoromethyl)pyridin-2-yl)oxy)piperidin-1-yl)butanoate
CID 71798721
1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone
CID 75411559
2-methyl-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]propan-1-one
CID 75411562
2-methoxy-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone
CID 75411564

Frequently Asked Questions

What is the IUPAC name of tert-butyl (8R,9aS)-5-oxo-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylate?
The IUPAC name of tert-butyl (8R,9aS)-5-oxo-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylate (CID 140644893) is tert-butyl (8R,9aS)-5-oxo-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylate.
What is the SMILES notation for tert-butyl (8R,9aS)-5-oxo-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylate?
The canonical SMILES for tert-butyl (8R,9aS)-5-oxo-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylate is CC(C)(C)OC(=O)N1CCC(=O)N2C[C@H](Oc3ccc(C(F)(F)F)cn3)C[C@H]2C1.
What is the InChIKey of tert-butyl (8R,9aS)-5-oxo-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylate?
The InChIKey is JYHBKBQVNCGEBO-UONOGXRCSA-N. The full InChI is InChI=1S/C19H24F3N3O4/c1-18(2,3)29-17(27)24-7-6-16(26)25-11-14(8-13(25)10-24)28-15-5-4-12(9-23-15)19(20,21)22/h4-5,9,13-14H,6-8,10-11H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of tert-butyl (8R,9aS)-5-oxo-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylate?
tert-butyl (8R,9aS)-5-oxo-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylate has a molecular weight of 415.41 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (8R,9aS)-5-oxo-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylate is sourced from PubChem (CID 140644893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).