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

C22H29F6N3O6S — CID 155828724

IUPACethyl (3aR,8aR)-2-prop-2-enyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESC=CCN1C[C@@H]2CN(Cc3nccs3)CCC[C@]2(C(=O)OCC)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2S.2C2HF3O2/c1-3-8-21-12-15-11-20(13-16-19-7-10-24-16)9-5-6-18(15,14-21)17(22)23-4-2;2*3-2(4,5)1(6)7/h3,7,10,15H,1,4-6,8-9,11-14H2,2H3;2*(H,6,7)/t15-,18-;;/m0../s1
InChIKeyKOSZQYGARFIJIV-WQPBPYDNSA-N
MW577.54 g/mol
LogP3.67
Rot. Bonds6

About ethyl (3aR,8aR)-2-prop-2-enyl-5-(1,3-thiazol-2-ylmethyl)-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-prop-2-enyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155828724) has the molecular formula C22H29F6N3O6S and a molecular weight of 577.54 g/mol. Its IUPAC name is ethyl (3aR,8aR)-2-prop-2-enyl-5-(1,3-thiazol-2-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 (3aR,8aR)-2-prop-2-enyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
PubChem CID155828724
Molecular FormulaC22H29F6N3O6S
Molecular Weight577.54 g/mol
Exact Mass577.17
IUPAC Nameethyl (3aR,8aR)-2-prop-2-enyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESC=CCN1C[C@@H]2CN(Cc3nccs3)CCC[C@]2(C(=O)OCC)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2S.2C2HF3O2/c1-3-8-21-12-15-11-20(13-16-19-7-10-24-16)9-5-6-18(15,14-21)17(22)23-4-2;2*3-2(4,5)1(6)7/h3,7,10,15H,1,4-6,8-9,11-14H2,2H3;2*(H,6,7)/t15-,18-;;/m0../s1
InChIKeyKOSZQYGARFIJIV-WQPBPYDNSA-N
XLogP3.67
TPSA120.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.54
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (3aR,8aR)-2-prop-2-enyl-5-(1,3-thiazol-2-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 (3aR,8aR)-2-prop-2-enyl-5-(1,3-thiazol-2-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 (3aR,8aR)-2-prop-2-enyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 155828724) is ethyl (3aR,8aR)-2-prop-2-enyl-5-(1,3-thiazol-2-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 (3aR,8aR)-2-prop-2-enyl-5-(1,3-thiazol-2-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 (3aR,8aR)-2-prop-2-enyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid) is C=CCN1C[C@@H]2CN(Cc3nccs3)CCC[C@]2(C(=O)OCC)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl (3aR,8aR)-2-prop-2-enyl-5-(1,3-thiazol-2-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 KOSZQYGARFIJIV-WQPBPYDNSA-N. The full InChI is InChI=1S/C18H27N3O2S.2C2HF3O2/c1-3-8-21-12-15-11-20(13-16-19-7-10-24-16)9-5-6-18(15,14-21)17(22)23-4-2;2*3-2(4,5)1(6)7/h3,7,10,15H,1,4-6,8-9,11-14H2,2H3;2*(H,6,7)/t15-,18-;;/m0../s1.
What are the key properties of ethyl (3aR,8aR)-2-prop-2-enyl-5-(1,3-thiazol-2-ylmethyl)-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-prop-2-enyl-5-(1,3-thiazol-2-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 577.54 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,8aR)-2-prop-2-enyl-5-(1,3-thiazol-2-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 155828724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).