ethyl (3aS,8aR)-5-(furan-2-ylmethyl)-2-methylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid

C19H27F3N2O7S — CID 127021611

IUPACethyl (3aS,8aR)-5-(furan-2-ylmethyl)-2-methylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)[C@]12CCCN(Cc3ccco3)C[C@H]1CN(S(C)(=O)=O)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O5S.C2HF3O2/c1-3-23-16(20)17-7-5-8-18(12-15-6-4-9-24-15)10-14(17)11-19(13-17)25(2,21)22;3-2(4,5)1(6)7/h4,6,9,14H,3,5,7-8,10-13H2,1-2H3;(H,6,7)/t14-,17-;/m0./s1
InChIKeyUEBOJPKRKCKPAW-RVXRQPKJSA-N
MW484.49 g/mol
LogP1.95
Rot. Bonds5

About ethyl (3aS,8aR)-5-(furan-2-ylmethyl)-2-methylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid

ethyl (3aS,8aR)-5-(furan-2-ylmethyl)-2-methylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 127021611) has the molecular formula C19H27F3N2O7S and a molecular weight of 484.49 g/mol. Its IUPAC name is ethyl (3aS,8aR)-5-(furan-2-ylmethyl)-2-methylsulfonyl-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)-5-(furan-2-ylmethyl)-2-methylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID127021611
Molecular FormulaC19H27F3N2O7S
Molecular Weight484.49 g/mol
Exact Mass484.15
IUPAC Nameethyl (3aS,8aR)-5-(furan-2-ylmethyl)-2-methylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)[C@]12CCCN(Cc3ccco3)C[C@H]1CN(S(C)(=O)=O)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O5S.C2HF3O2/c1-3-23-16(20)17-7-5-8-18(12-15-6-4-9-24-15)10-14(17)11-19(13-17)25(2,21)22;3-2(4,5)1(6)7/h4,6,9,14H,3,5,7-8,10-13H2,1-2H3;(H,6,7)/t14-,17-;/m0./s1
InChIKeyUEBOJPKRKCKPAW-RVXRQPKJSA-N
XLogP1.95
TPSA117.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (3aS,8aR)-5-(furan-2-ylmethyl)-2-methylsulfonyl-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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Related Compounds

(3aS,8aR)-5-(furan-2-ylmethyl)-2-methylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155825947
ethyl (3aS,8aR)-5-[(4-fluorophenyl)methyl]-2-methylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 97378737
ethyl (3aS,8aR)-2-propan-2-yl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 127021523
ethyl (3aS,8aR)-2-(furan-3-ylmethyl)-5-[(4-methoxyphenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 155841039
ethyl (3aS,8aR)-2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 171695721
ethyl (3aR,8aR)-5-ethylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
CID 155845369
(3aS,8aR)-N-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155829913
ethyl (3aR,8aS)-2-acetyl-5-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 124824116
(3aS,8aS)-5-(2-ethoxyacetyl)-2-(furan-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 124826646
ethyl (3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 97378785
ethyl (3aR,8aS)-5-[(5-methylfuran-2-yl)methyl]-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 124815080
ethyl (3aS,8aR)-5-(cyclopropylmethyl)-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 155841631

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,8aR)-5-(furan-2-ylmethyl)-2-methylsulfonyl-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)-5-(furan-2-ylmethyl)-2-methylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid (CID 127021611) is ethyl (3aS,8aR)-5-(furan-2-ylmethyl)-2-methylsulfonyl-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)-5-(furan-2-ylmethyl)-2-methylsulfonyl-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)-5-(furan-2-ylmethyl)-2-methylsulfonyl-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(Cc3ccco3)C[C@H]1CN(S(C)(=O)=O)C2.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl (3aS,8aR)-5-(furan-2-ylmethyl)-2-methylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is UEBOJPKRKCKPAW-RVXRQPKJSA-N. The full InChI is InChI=1S/C17H26N2O5S.C2HF3O2/c1-3-23-16(20)17-7-5-8-18(12-15-6-4-9-24-15)10-14(17)11-19(13-17)25(2,21)22;3-2(4,5)1(6)7/h4,6,9,14H,3,5,7-8,10-13H2,1-2H3;(H,6,7)/t14-,17-;/m0./s1.
What are the key properties of ethyl (3aS,8aR)-5-(furan-2-ylmethyl)-2-methylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid?
ethyl (3aS,8aR)-5-(furan-2-ylmethyl)-2-methylsulfonyl-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 484.49 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,8aR)-5-(furan-2-ylmethyl)-2-methylsulfonyl-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 127021611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).