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

C25H36F6N2O6S — CID 155823951

IUPACethyl (3aR,8aR)-2-(2-methylpropyl)-5-[(5-methylthiophen-2-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(Cc3ccc(C)s3)C[C@H]1CN(CC(C)C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H34N2O2S.2C2HF3O2/c1-5-25-20(24)21-9-6-10-22(14-19-8-7-17(4)26-19)12-18(21)13-23(15-21)11-16(2)3;2*3-2(4,5)1(6)7/h7-8,16,18H,5-6,9-15H2,1-4H3;2*(H,6,7)/t18-,21-;;/m0../s1
InChIKeyFOHNUOQCHSKORM-AEOSXFHFSA-N
MW606.63 g/mol
LogP5.06
Rot. Bonds6

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

ethyl (3aR,8aR)-2-(2-methylpropyl)-5-[(5-methylthiophen-2-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 155823951) has the molecular formula C25H36F6N2O6S and a molecular weight of 606.63 g/mol. Its IUPAC name is ethyl (3aR,8aR)-2-(2-methylpropyl)-5-[(5-methylthiophen-2-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 (3aR,8aR)-2-(2-methylpropyl)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
PubChem CID155823951
Molecular FormulaC25H36F6N2O6S
Molecular Weight606.63 g/mol
Exact Mass606.22
IUPAC Nameethyl (3aR,8aR)-2-(2-methylpropyl)-5-[(5-methylthiophen-2-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(Cc3ccc(C)s3)C[C@H]1CN(CC(C)C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H34N2O2S.2C2HF3O2/c1-5-25-20(24)21-9-6-10-22(14-19-8-7-17(4)26-19)12-18(21)13-23(15-21)11-16(2)3;2*3-2(4,5)1(6)7/h7-8,16,18H,5-6,9-15H2,1-4H3;2*(H,6,7)/t18-,21-;;/m0../s1
InChIKeyFOHNUOQCHSKORM-AEOSXFHFSA-N
XLogP5.06
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.63
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (3aR,8aR)-2-(2-methylpropyl)-5-[(5-methylthiophen-2-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 (3aR,8aR)-2-(2-methylpropyl)-5-[(5-methylthiophen-2-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 (3aR,8aR)-2-(2-methylpropyl)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 155823951) is ethyl (3aR,8aR)-2-(2-methylpropyl)-5-[(5-methylthiophen-2-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 (3aR,8aR)-2-(2-methylpropyl)-5-[(5-methylthiophen-2-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 (3aR,8aR)-2-(2-methylpropyl)-5-[(5-methylthiophen-2-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(Cc3ccc(C)s3)C[C@H]1CN(CC(C)C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl (3aR,8aR)-2-(2-methylpropyl)-5-[(5-methylthiophen-2-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 FOHNUOQCHSKORM-AEOSXFHFSA-N. The full InChI is InChI=1S/C21H34N2O2S.2C2HF3O2/c1-5-25-20(24)21-9-6-10-22(14-19-8-7-17(4)26-19)12-18(21)13-23(15-21)11-16(2)3;2*3-2(4,5)1(6)7/h7-8,16,18H,5-6,9-15H2,1-4H3;2*(H,6,7)/t18-,21-;;/m0../s1.
What are the key properties of ethyl (3aR,8aR)-2-(2-methylpropyl)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)?
ethyl (3aR,8aR)-2-(2-methylpropyl)-5-[(5-methylthiophen-2-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 606.63 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,8aR)-2-(2-methylpropyl)-5-[(5-methylthiophen-2-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 155823951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).