ethyl (3aR,8aR)-2-(2-methylpropyl)-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)

C23H33F6N3O6S — CID 127021992

IUPACethyl (3aR,8aR)-2-(2-methylpropyl)-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)
SMILESCCOC(=O)[C@]12CCCN(Cc3nccs3)C[C@H]1CN(CC(C)C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N3O2S.2C2HF3O2/c1-4-24-18(23)19-6-5-8-21(13-17-20-7-9-25-17)11-16(19)12-22(14-19)10-15(2)3;2*3-2(4,5)1(6)7/h7,9,15-16H,4-6,8,10-14H2,1-3H3;2*(H,6,7)/t16-,19-;;/m0../s1
InChIKeyOCSMCSFJHKVELX-VBKBRSQCSA-N
MW593.59 g/mol
LogP4.14
Rot. Bonds6

About ethyl (3aR,8aR)-2-(2-methylpropyl)-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-(2-methylpropyl)-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 127021992) has the molecular formula C23H33F6N3O6S and a molecular weight of 593.59 g/mol. Its IUPAC name is ethyl (3aR,8aR)-2-(2-methylpropyl)-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-(2-methylpropyl)-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 CID127021992
Molecular FormulaC23H33F6N3O6S
Molecular Weight593.59 g/mol
Exact Mass593.20
IUPAC Nameethyl (3aR,8aR)-2-(2-methylpropyl)-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)
SMILESCCOC(=O)[C@]12CCCN(Cc3nccs3)C[C@H]1CN(CC(C)C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N3O2S.2C2HF3O2/c1-4-24-18(23)19-6-5-8-21(13-17-20-7-9-25-17)11-16(19)12-22(14-19)10-15(2)3;2*3-2(4,5)1(6)7/h7,9,15-16H,4-6,8,10-14H2,1-3H3;2*(H,6,7)/t16-,19-;;/m0../s1
InChIKeyOCSMCSFJHKVELX-VBKBRSQCSA-N
XLogP4.14
TPSA120.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.59
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl (3aR,8aR)-2-(2-methylpropyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,8aR)-2-(2-methylpropyl)-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-(2-methylpropyl)-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 127021992) is ethyl (3aR,8aR)-2-(2-methylpropyl)-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-(2-methylpropyl)-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-(2-methylpropyl)-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 CCOC(=O)[C@]12CCCN(Cc3nccs3)C[C@H]1CN(CC(C)C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl (3aR,8aR)-2-(2-methylpropyl)-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 OCSMCSFJHKVELX-VBKBRSQCSA-N. The full InChI is InChI=1S/C19H31N3O2S.2C2HF3O2/c1-4-24-18(23)19-6-5-8-21(13-17-20-7-9-25-17)11-16(19)12-22(14-19)10-15(2)3;2*3-2(4,5)1(6)7/h7,9,15-16H,4-6,8,10-14H2,1-3H3;2*(H,6,7)/t16-,19-;;/m0../s1.
What are the key properties of ethyl (3aR,8aR)-2-(2-methylpropyl)-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-(2-methylpropyl)-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 593.59 g/mol, XLogP of 4.14, 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-(2-methylpropyl)-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 127021992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).