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

C23H32F6N2O7S — CID 127021835

IUPACethyl (3aS,8aR)-2-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-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(Cc3ccsc3)C[C@H]1CN(CCOC)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N2O3S.2C2HF3O2/c1-3-24-18(22)19-6-4-7-20(11-16-5-10-25-14-16)12-17(19)13-21(15-19)8-9-23-2;2*3-2(4,5)1(6)7/h5,10,14,17H,3-4,6-9,11-13,15H2,1-2H3;2*(H,6,7)/t17-,19-;;/m0../s1
InChIKeyPMGKWAITTPIMHR-FFUVTKDNSA-N
MW594.57 g/mol
LogP3.74
Rot. Bonds7

About ethyl (3aS,8aR)-2-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-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-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127021835) has the molecular formula C23H32F6N2O7S and a molecular weight of 594.57 g/mol. Its IUPAC name is ethyl (3aS,8aR)-2-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-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-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
PubChem CID127021835
Molecular FormulaC23H32F6N2O7S
Molecular Weight594.57 g/mol
Exact Mass594.18
IUPAC Nameethyl (3aS,8aR)-2-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-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(Cc3ccsc3)C[C@H]1CN(CCOC)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N2O3S.2C2HF3O2/c1-3-24-18(22)19-6-4-7-20(11-16-5-10-25-14-16)12-17(19)13-21(15-19)8-9-23-2;2*3-2(4,5)1(6)7/h5,10,14,17H,3-4,6-9,11-13,15H2,1-2H3;2*(H,6,7)/t17-,19-;;/m0../s1
InChIKeyPMGKWAITTPIMHR-FFUVTKDNSA-N
XLogP3.74
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.57
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl (3aS,8aR)-2-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-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-(thiophen-3-ylmethyl)-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-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 127021835) is ethyl (3aS,8aR)-2-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-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-(thiophen-3-ylmethyl)-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-(thiophen-3-ylmethyl)-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(Cc3ccsc3)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-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PMGKWAITTPIMHR-FFUVTKDNSA-N. The full InChI is InChI=1S/C19H30N2O3S.2C2HF3O2/c1-3-24-18(22)19-6-4-7-20(11-16-5-10-25-14-16)12-17(19)13-21(15-19)8-9-23-2;2*3-2(4,5)1(6)7/h5,10,14,17H,3-4,6-9,11-13,15H2,1-2H3;2*(H,6,7)/t17-,19-;;/m0../s1.
What are the key properties of ethyl (3aS,8aR)-2-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-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-(thiophen-3-ylmethyl)-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 594.57 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,8aR)-2-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-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 127021835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).