ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)

C23H32F6N4O6 — CID 155845786

IUPACethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESC=CCN1C[C@@H]2CN(Cc3cnn(C)c3)CCC[C@]2(C(=O)OCC)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N4O2.2C2HF3O2/c1-4-8-23-14-17-13-22(12-16-10-20-21(3)11-16)9-6-7-19(17,15-23)18(24)25-5-2;2*3-2(4,5)1(6)7/h4,10-11,17H,1,5-9,12-15H2,2-3H3;2*(H,6,7)/t17-,19-;;/m0../s1
InChIKeyDRAOMLQUTIJLCM-FFUVTKDNSA-N
MW574.52 g/mol
LogP2.95
Rot. Bonds6

About ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)

ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155845786) has the molecular formula C23H32F6N4O6 and a molecular weight of 574.52 g/mol. Its IUPAC name is ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Nameethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
PubChem CID155845786
Molecular FormulaC23H32F6N4O6
Molecular Weight574.52 g/mol
Exact Mass574.22
IUPAC Nameethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESC=CCN1C[C@@H]2CN(Cc3cnn(C)c3)CCC[C@]2(C(=O)OCC)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N4O2.2C2HF3O2/c1-4-8-23-14-17-13-22(12-16-10-20-21(3)11-16)9-6-7-19(17,15-23)18(24)25-5-2;2*3-2(4,5)1(6)7/h4,10-11,17H,1,5-9,12-15H2,2-3H3;2*(H,6,7)/t17-,19-;;/m0../s1
InChIKeyDRAOMLQUTIJLCM-FFUVTKDNSA-N
XLogP2.95
TPSA125.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.52
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 155845786) is ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid) is C=CCN1C[C@@H]2CN(Cc3cnn(C)c3)CCC[C@]2(C(=O)OCC)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DRAOMLQUTIJLCM-FFUVTKDNSA-N. The full InChI is InChI=1S/C19H30N4O2.2C2HF3O2/c1-4-8-23-14-17-13-22(12-16-10-20-21(3)11-16)9-6-7-19(17,15-23)18(24)25-5-2;2*3-2(4,5)1(6)7/h4,10-11,17H,1,5-9,12-15H2,2-3H3;2*(H,6,7)/t17-,19-;;/m0../s1.
What are the key properties of ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)?
ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 574.52 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155845786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).