(3aR,8aR)-2-methyl-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

C19H24F6N2O6S — CID 127021670

IUPAC(3aR,8aR)-2-methyl-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCN1C[C@@H]2CN(Cc3ccsc3)CCC[C@]2(C(=O)O)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2S.2C2HF3O2/c1-16-8-13-9-17(7-12-3-6-20-10-12)5-2-4-15(13,11-16)14(18)19;2*3-2(4,5)1(6)7/h3,6,10,13H,2,4-5,7-9,11H2,1H3,(H,18,19);2*(H,6,7)/t13-,15+;;/m1../s1
InChIKeyAYCVLQZVABGQJL-QPGQKYJFSA-N
MW522.46 g/mol
LogP3.24
Rot. Bonds3

About (3aR,8aR)-2-methyl-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

(3aR,8aR)-2-methyl-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127021670) has the molecular formula C19H24F6N2O6S and a molecular weight of 522.46 g/mol. Its IUPAC name is (3aR,8aR)-2-methyl-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aR,8aR)-2-methyl-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID127021670
Molecular FormulaC19H24F6N2O6S
Molecular Weight522.46 g/mol
Exact Mass522.13
IUPAC Name(3aR,8aR)-2-methyl-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCN1C[C@@H]2CN(Cc3ccsc3)CCC[C@]2(C(=O)O)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2S.2C2HF3O2/c1-16-8-13-9-17(7-12-3-6-20-10-12)5-2-4-15(13,11-16)14(18)19;2*3-2(4,5)1(6)7/h3,6,10,13H,2,4-5,7-9,11H2,1H3,(H,18,19);2*(H,6,7)/t13-,15+;;/m1../s1
InChIKeyAYCVLQZVABGQJL-QPGQKYJFSA-N
XLogP3.24
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.46
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-2-methyl-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aR,8aR)-2-methyl-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (CID 127021670) is (3aR,8aR)-2-methyl-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aR,8aR)-2-methyl-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aR,8aR)-2-methyl-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is CN1C[C@@H]2CN(Cc3ccsc3)CCC[C@]2(C(=O)O)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,8aR)-2-methyl-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AYCVLQZVABGQJL-QPGQKYJFSA-N. The full InChI is InChI=1S/C15H22N2O2S.2C2HF3O2/c1-16-8-13-9-17(7-12-3-6-20-10-12)5-2-4-15(13,11-16)14(18)19;2*3-2(4,5)1(6)7/h3,6,10,13H,2,4-5,7-9,11H2,1H3,(H,18,19);2*(H,6,7)/t13-,15+;;/m1../s1.
What are the key properties of (3aR,8aR)-2-methyl-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
(3aR,8aR)-2-methyl-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 522.46 g/mol, XLogP of 3.24, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-2-methyl-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127021670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).