(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-carboxylic acid

C15H16F3N3O4 — CID 90217734

IUPAC(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-carboxylic acid
SMILESO=C(O)N1CCC(=O)N2C[C@H](Oc3ccc(C(F)(F)F)cn3)C[C@H]2C1
InChIInChI=1S/C15H16F3N3O4/c16-15(17,18)9-1-2-12(19-6-9)25-11-5-10-7-20(14(23)24)4-3-13(22)21(10)8-11/h1-2,6,10-11H,3-5,7-8H2,(H,23,24)/t10-,11+/m0/s1
InChIKeyGNEYERCMYQGAES-WDEREUQCSA-N
MW359.30 g/mol
LogP1.83
Rot. Bonds2

About (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-carboxylic acid

(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-carboxylic acid (PubChem CID 90217734) has the molecular formula C15H16F3N3O4 and a molecular weight of 359.30 g/mol. Its IUPAC name is (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-carboxylic acid.

Molecular Properties

Compound Name(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-carboxylic acid
PubChem CID90217734
Molecular FormulaC15H16F3N3O4
Molecular Weight359.30 g/mol
Exact Mass359.11
IUPAC Name(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-carboxylic acid
SMILESO=C(O)N1CCC(=O)N2C[C@H](Oc3ccc(C(F)(F)F)cn3)C[C@H]2C1
InChIInChI=1S/C15H16F3N3O4/c16-15(17,18)9-1-2-12(19-6-9)25-11-5-10-7-20(14(23)24)4-3-13(22)21(10)8-11/h1-2,6,10-11H,3-5,7-8H2,(H,23,24)/t10-,11+/m0/s1
InChIKeyGNEYERCMYQGAES-WDEREUQCSA-N
XLogP1.83
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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-carboxylic acid with MolForge

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Related Compounds

US11203600, Example 34
CID 142476068
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethanone
CID 178273393
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
cyclopentyl-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]methanone
CID 75411566
oxan-4-yl-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]methanone
CID 75411569
Tert-butyl 3-{[5-(aminomethyl)pyridin-2-yl]oxy}pyrrolidine-1-carboxylate
CID 155973381
oxan-4-yl-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 100738263
3-[2-oxo-2-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethyl]-1,3-oxazolidin-2-one
CID 100738386
(3S,7R)-8-methyl-5-propyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one
CID 125417978
Tert-butyl 3-[5-(trifluoromethyl)pyridin-2-yl]oxypyrrolidine-1-carboxylate
CID 18357092

Frequently Asked Questions

What is the IUPAC name of (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-carboxylic acid?
The IUPAC name of (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-carboxylic acid (CID 90217734) is (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-carboxylic acid.
What is the SMILES notation for (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-carboxylic acid?
The canonical SMILES for (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-carboxylic acid is O=C(O)N1CCC(=O)N2C[C@H](Oc3ccc(C(F)(F)F)cn3)C[C@H]2C1.
What is the InChIKey of (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-carboxylic acid?
The InChIKey is GNEYERCMYQGAES-WDEREUQCSA-N. The full InChI is InChI=1S/C15H16F3N3O4/c16-15(17,18)9-1-2-12(19-6-9)25-11-5-10-7-20(14(23)24)4-3-13(22)21(10)8-11/h1-2,6,10-11H,3-5,7-8H2,(H,23,24)/t10-,11+/m0/s1.
What are the key properties of (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-carboxylic acid?
(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-carboxylic acid has a molecular weight of 359.30 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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-carboxylic acid is sourced from PubChem (CID 90217734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).