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

C20H27F3N2O5S — CID 127021278

IUPACethyl (3aS,8aR)-2-acetyl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)[C@]12CCCN(Cc3cccs3)C[C@H]1CN(C(C)=O)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O3S.C2HF3O2/c1-3-23-17(22)18-7-5-8-19(12-16-6-4-9-24-16)10-15(18)11-20(13-18)14(2)21;3-2(4,5)1(6)7/h4,6,9,15H,3,5,7-8,10-13H2,1-2H3;(H,6,7)/t15-,18-;/m0./s1
InChIKeyNDCZFGXJYFESPZ-NKGQWRHHSA-N
MW464.51 g/mol
LogP3.01
Rot. Bonds4

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

ethyl (3aS,8aR)-2-acetyl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 127021278) has the molecular formula C20H27F3N2O5S and a molecular weight of 464.51 g/mol. Its IUPAC name is ethyl (3aS,8aR)-2-acetyl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl (3aS,8aR)-2-acetyl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID127021278
Molecular FormulaC20H27F3N2O5S
Molecular Weight464.51 g/mol
Exact Mass464.16
IUPAC Nameethyl (3aS,8aR)-2-acetyl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)[C@]12CCCN(Cc3cccs3)C[C@H]1CN(C(C)=O)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O3S.C2HF3O2/c1-3-23-17(22)18-7-5-8-19(12-16-6-4-9-24-16)10-15(18)11-20(13-18)14(2)21;3-2(4,5)1(6)7/h4,6,9,15H,3,5,7-8,10-13H2,1-2H3;(H,6,7)/t15-,18-;/m0./s1
InChIKeyNDCZFGXJYFESPZ-NKGQWRHHSA-N
XLogP3.01
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,8aR)-2-acetyl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl (3aS,8aR)-2-acetyl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid (CID 127021278) is ethyl (3aS,8aR)-2-acetyl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl (3aS,8aR)-2-acetyl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl (3aS,8aR)-2-acetyl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)[C@]12CCCN(Cc3cccs3)C[C@H]1CN(C(C)=O)C2.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl (3aS,8aR)-2-acetyl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is NDCZFGXJYFESPZ-NKGQWRHHSA-N. The full InChI is InChI=1S/C18H26N2O3S.C2HF3O2/c1-3-23-17(22)18-7-5-8-19(12-16-6-4-9-24-16)10-15(18)11-20(13-18)14(2)21;3-2(4,5)1(6)7/h4,6,9,15H,3,5,7-8,10-13H2,1-2H3;(H,6,7)/t15-,18-;/m0./s1.
What are the key properties of ethyl (3aS,8aR)-2-acetyl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid?
ethyl (3aS,8aR)-2-acetyl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 464.51 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,8aR)-2-acetyl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).