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

C22H30F6N2O7S — CID 127022685

IUPAC(3aR,8aR)-2-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1C[C@@H]2CN(Cc3ccc(C)s3)CCC[C@]2(C(=O)O)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O3S.2C2HF3O2/c1-14-4-5-16(24-14)12-19-7-3-6-18(17(21)22)13-20(8-9-23-2)11-15(18)10-19;2*3-2(4,5)1(6)7/h4-5,15H,3,6-13H2,1-2H3,(H,21,22);2*(H,6,7)/t15-,18-;;/m0../s1
InChIKeyNXHXWCYCBRJDLC-WQPBPYDNSA-N
MW580.54 g/mol
LogP3.57
Rot. Bonds6

About (3aR,8aR)-2-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methyl]-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-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127022685) has the molecular formula C22H30F6N2O7S and a molecular weight of 580.54 g/mol. Its IUPAC name is (3aR,8aR)-2-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methyl]-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-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID127022685
Molecular FormulaC22H30F6N2O7S
Molecular Weight580.54 g/mol
Exact Mass580.17
IUPAC Name(3aR,8aR)-2-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1C[C@@H]2CN(Cc3ccc(C)s3)CCC[C@]2(C(=O)O)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O3S.2C2HF3O2/c1-14-4-5-16(24-14)12-19-7-3-6-18(17(21)22)13-20(8-9-23-2)11-15(18)10-19;2*3-2(4,5)1(6)7/h4-5,15H,3,6-13H2,1-2H3,(H,21,22);2*(H,6,7)/t15-,18-;;/m0../s1
InChIKeyNXHXWCYCBRJDLC-WQPBPYDNSA-N
XLogP3.57
TPSA127.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.54
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3aR,8aR)-2-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methyl]-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-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methyl]-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-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (CID 127022685) is (3aR,8aR)-2-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methyl]-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-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methyl]-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-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is COCCN1C[C@@H]2CN(Cc3ccc(C)s3)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-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methyl]-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 NXHXWCYCBRJDLC-WQPBPYDNSA-N. The full InChI is InChI=1S/C18H28N2O3S.2C2HF3O2/c1-14-4-5-16(24-14)12-19-7-3-6-18(17(21)22)13-20(8-9-23-2)11-15(18)10-19;2*3-2(4,5)1(6)7/h4-5,15H,3,6-13H2,1-2H3,(H,21,22);2*(H,6,7)/t15-,18-;;/m0../s1.
What are the key properties of (3aR,8aR)-2-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methyl]-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-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methyl]-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 580.54 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-2-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methyl]-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 127022685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).