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

C19H26F3N3O5S — CID 127021599

IUPACethyl (3aS,8aR)-2-acetyl-5-(1,3-thiazol-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(Cc3nccs3)C[C@H]1CN(C(C)=O)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O3S.C2HF3O2/c1-3-23-16(22)17-5-4-7-19(11-15-18-6-8-24-15)9-14(17)10-20(12-17)13(2)21;3-2(4,5)1(6)7/h6,8,14H,3-5,7,9-12H2,1-2H3;(H,6,7)/t14-,17-;/m0./s1
InChIKeyKDSJGJBQLABYSD-RVXRQPKJSA-N
MW465.49 g/mol
LogP2.40
Rot. Bonds4

About ethyl (3aS,8aR)-2-acetyl-5-(1,3-thiazol-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-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 127021599) has the molecular formula C19H26F3N3O5S and a molecular weight of 465.49 g/mol. Its IUPAC name is ethyl (3aS,8aR)-2-acetyl-5-(1,3-thiazol-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-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID127021599
Molecular FormulaC19H26F3N3O5S
Molecular Weight465.49 g/mol
Exact Mass465.15
IUPAC Nameethyl (3aS,8aR)-2-acetyl-5-(1,3-thiazol-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(Cc3nccs3)C[C@H]1CN(C(C)=O)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O3S.C2HF3O2/c1-3-23-16(22)17-5-4-7-19(11-15-18-6-8-24-15)9-14(17)10-20(12-17)13(2)21;3-2(4,5)1(6)7/h6,8,14H,3-5,7,9-12H2,1-2H3;(H,6,7)/t14-,17-;/m0./s1
InChIKeyKDSJGJBQLABYSD-RVXRQPKJSA-N
XLogP2.40
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (3aS,8aR)-2-acetyl-5-(1,3-thiazol-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-(1,3-thiazol-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-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid (CID 127021599) is ethyl (3aS,8aR)-2-acetyl-5-(1,3-thiazol-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-(1,3-thiazol-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-(1,3-thiazol-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(Cc3nccs3)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-(1,3-thiazol-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 KDSJGJBQLABYSD-RVXRQPKJSA-N. The full InChI is InChI=1S/C17H25N3O3S.C2HF3O2/c1-3-23-16(22)17-5-4-7-19(11-15-18-6-8-24-15)9-14(17)10-20(12-17)13(2)21;3-2(4,5)1(6)7/h6,8,14H,3-5,7,9-12H2,1-2H3;(H,6,7)/t14-,17-;/m0./s1.
What are the key properties of ethyl (3aS,8aR)-2-acetyl-5-(1,3-thiazol-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-(1,3-thiazol-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 465.49 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,8aR)-2-acetyl-5-(1,3-thiazol-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 127021599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).