ethyl (3aS,8aR)-2-methylsulfonyl-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

C18H26F3N3O6S2 — CID 127022421

IUPACethyl (3aS,8aR)-2-methylsulfonyl-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(S(C)(=O)=O)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O4S2.C2HF3O2/c1-3-23-15(20)16-5-4-7-18(11-14-17-6-8-24-14)9-13(16)10-19(12-16)25(2,21)22;3-2(4,5)1(6)7/h6,8,13H,3-5,7,9-12H2,1-2H3;(H,6,7)/t13-,16-;/m0./s1
InChIKeyVQINIVFXERBGHI-LINSIKMZSA-N
MW501.55 g/mol
LogP1.81
Rot. Bonds5

About ethyl (3aS,8aR)-2-methylsulfonyl-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-methylsulfonyl-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 127022421) has the molecular formula C18H26F3N3O6S2 and a molecular weight of 501.55 g/mol. Its IUPAC name is ethyl (3aS,8aR)-2-methylsulfonyl-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-methylsulfonyl-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 CID127022421
Molecular FormulaC18H26F3N3O6S2
Molecular Weight501.55 g/mol
Exact Mass501.12
IUPAC Nameethyl (3aS,8aR)-2-methylsulfonyl-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(S(C)(=O)=O)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O4S2.C2HF3O2/c1-3-23-15(20)16-5-4-7-18(11-14-17-6-8-24-14)9-13(16)10-19(12-16)25(2,21)22;3-2(4,5)1(6)7/h6,8,13H,3-5,7,9-12H2,1-2H3;(H,6,7)/t13-,16-;/m0./s1
InChIKeyVQINIVFXERBGHI-LINSIKMZSA-N
XLogP1.81
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (3aS,8aR)-2-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-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 127022421) is ethyl (3aS,8aR)-2-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-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(S(C)(=O)=O)C2.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl (3aS,8aR)-2-methylsulfonyl-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 VQINIVFXERBGHI-LINSIKMZSA-N. The full InChI is InChI=1S/C16H25N3O4S2.C2HF3O2/c1-3-23-15(20)16-5-4-7-18(11-14-17-6-8-24-14)9-13(16)10-19(12-16)25(2,21)22;3-2(4,5)1(6)7/h6,8,13H,3-5,7,9-12H2,1-2H3;(H,6,7)/t13-,16-;/m0./s1.
What are the key properties of ethyl (3aS,8aR)-2-methylsulfonyl-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-methylsulfonyl-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 501.55 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,8aR)-2-methylsulfonyl-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 127022421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).