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

C23H34F6N4O7 — CID 155845593

IUPACethyl (3aS,8aR)-2-(2-methoxyethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESCCOC(=O)[C@]12CCCN(Cc3cnn(C)c3)C[C@H]1CN(CCOC)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H32N4O3.2C2HF3O2/c1-4-26-18(24)19-6-5-7-22(12-16-10-20-21(2)11-16)13-17(19)14-23(15-19)8-9-25-3;2*3-2(4,5)1(6)7/h10-11,17H,4-9,12-15H2,1-3H3;2*(H,6,7)/t17-,19-;;/m0../s1
InChIKeyQLLAVYJQCMLCCI-FFUVTKDNSA-N
MW592.53 g/mol
LogP2.41
Rot. Bonds7

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

ethyl (3aS,8aR)-2-(2-methoxyethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155845593) has the molecular formula C23H34F6N4O7 and a molecular weight of 592.53 g/mol. Its IUPAC name is ethyl (3aS,8aR)-2-(2-methoxyethyl)-5-[(1-methylpyrazol-4-yl)methyl]-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)-2-(2-methoxyethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
PubChem CID155845593
Molecular FormulaC23H34F6N4O7
Molecular Weight592.53 g/mol
Exact Mass592.23
IUPAC Nameethyl (3aS,8aR)-2-(2-methoxyethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESCCOC(=O)[C@]12CCCN(Cc3cnn(C)c3)C[C@H]1CN(CCOC)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H32N4O3.2C2HF3O2/c1-4-26-18(24)19-6-5-7-22(12-16-10-20-21(2)11-16)13-17(19)14-23(15-19)8-9-25-3;2*3-2(4,5)1(6)7/h10-11,17H,4-9,12-15H2,1-3H3;2*(H,6,7)/t17-,19-;;/m0../s1
InChIKeyQLLAVYJQCMLCCI-FFUVTKDNSA-N
XLogP2.41
TPSA134.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.53
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl (3aS,8aR)-2-(2-methoxyethyl)-5-[(1-methylpyrazol-4-yl)methyl]-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)-2-(2-methoxyethyl)-5-[(1-methylpyrazol-4-yl)methyl]-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)-2-(2-methoxyethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 155845593) is ethyl (3aS,8aR)-2-(2-methoxyethyl)-5-[(1-methylpyrazol-4-yl)methyl]-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)-2-(2-methoxyethyl)-5-[(1-methylpyrazol-4-yl)methyl]-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)-2-(2-methoxyethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid) is CCOC(=O)[C@]12CCCN(Cc3cnn(C)c3)C[C@H]1CN(CCOC)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl (3aS,8aR)-2-(2-methoxyethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QLLAVYJQCMLCCI-FFUVTKDNSA-N. The full InChI is InChI=1S/C19H32N4O3.2C2HF3O2/c1-4-26-18(24)19-6-5-7-22(12-16-10-20-21(2)11-16)13-17(19)14-23(15-19)8-9-25-3;2*3-2(4,5)1(6)7/h10-11,17H,4-9,12-15H2,1-3H3;2*(H,6,7)/t17-,19-;;/m0../s1.
What are the key properties of ethyl (3aS,8aR)-2-(2-methoxyethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)?
ethyl (3aS,8aR)-2-(2-methoxyethyl)-5-[(1-methylpyrazol-4-yl)methyl]-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 592.53 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,8aR)-2-(2-methoxyethyl)-5-[(1-methylpyrazol-4-yl)methyl]-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 155845593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).