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

C22H31F6N3O7S — CID 127021993

IUPACethyl (3aR,8aR)-2-(2-methoxyethyl)-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(CCOC)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O3S.2C2HF3O2/c1-3-24-17(22)18-5-4-7-20(13-16-19-6-10-25-16)11-15(18)12-21(14-18)8-9-23-2;2*3-2(4,5)1(6)7/h6,10,15H,3-5,7-9,11-14H2,1-2H3;2*(H,6,7)/t15-,18-;;/m0../s1
InChIKeySZRLRTPNLASRBX-WQPBPYDNSA-N
MW595.56 g/mol
LogP3.13
Rot. Bonds7

About ethyl (3aR,8aR)-2-(2-methoxyethyl)-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-methoxyethyl)-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 127021993) has the molecular formula C22H31F6N3O7S and a molecular weight of 595.56 g/mol. Its IUPAC name is ethyl (3aR,8aR)-2-(2-methoxyethyl)-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-methoxyethyl)-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 CID127021993
Molecular FormulaC22H31F6N3O7S
Molecular Weight595.56 g/mol
Exact Mass595.18
IUPAC Nameethyl (3aR,8aR)-2-(2-methoxyethyl)-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(CCOC)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O3S.2C2HF3O2/c1-3-24-17(22)18-5-4-7-20(13-16-19-6-10-25-16)11-15(18)12-21(14-18)8-9-23-2;2*3-2(4,5)1(6)7/h6,10,15H,3-5,7-9,11-14H2,1-2H3;2*(H,6,7)/t15-,18-;;/m0../s1
InChIKeySZRLRTPNLASRBX-WQPBPYDNSA-N
XLogP3.13
TPSA129.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.56
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl (3aR,8aR)-2-(2-methoxyethyl)-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-(2-methoxyethyl)-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-methoxyethyl)-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 127021993) is ethyl (3aR,8aR)-2-(2-methoxyethyl)-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-methoxyethyl)-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-methoxyethyl)-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(CCOC)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-methoxyethyl)-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 SZRLRTPNLASRBX-WQPBPYDNSA-N. The full InChI is InChI=1S/C18H29N3O3S.2C2HF3O2/c1-3-24-17(22)18-5-4-7-20(13-16-19-6-10-25-16)11-15(18)12-21(14-18)8-9-23-2;2*3-2(4,5)1(6)7/h6,10,15H,3-5,7-9,11-14H2,1-2H3;2*(H,6,7)/t15-,18-;;/m0../s1.
What are the key properties of ethyl (3aR,8aR)-2-(2-methoxyethyl)-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-methoxyethyl)-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 595.56 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,8aR)-2-(2-methoxyethyl)-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 127021993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).