ethyl (3aR,8aR)-2-(2-methylpropyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate

C20H32N2O2S — CID 97403943

IUPACethyl (3aR,8aR)-2-(2-methylpropyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
SMILESCCOC(=O)[C@]12CCCN(Cc3cccs3)C[C@H]1CN(CC(C)C)C2
InChIInChI=1S/C20H32N2O2S/c1-4-24-19(23)20-8-6-9-21(14-18-7-5-10-25-18)12-17(20)13-22(15-20)11-16(2)3/h5,7,10,16-17H,4,6,8-9,11-15H2,1-3H3/t17-,20-/m0/s1
InChIKeyCPFTXORWCWJJJO-PXNSSMCTSA-N
MW364.56 g/mol
LogP3.48
Rot. Bonds6

About ethyl (3aR,8aR)-2-(2-methylpropyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate

ethyl (3aR,8aR)-2-(2-methylpropyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (PubChem CID 97403943) has the molecular formula C20H32N2O2S and a molecular weight of 364.56 g/mol. Its IUPAC name is ethyl (3aR,8aR)-2-(2-methylpropyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,8aR)-2-(2-methylpropyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
PubChem CID97403943
Molecular FormulaC20H32N2O2S
Molecular Weight364.56 g/mol
Exact Mass364.22
IUPAC Nameethyl (3aR,8aR)-2-(2-methylpropyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
SMILESCCOC(=O)[C@]12CCCN(Cc3cccs3)C[C@H]1CN(CC(C)C)C2
InChIInChI=1S/C20H32N2O2S/c1-4-24-19(23)20-8-6-9-21(14-18-7-5-10-25-18)12-17(20)13-22(15-20)11-16(2)3/h5,7,10,16-17H,4,6,8-9,11-15H2,1-3H3/t17-,20-/m0/s1
InChIKeyCPFTXORWCWJJJO-PXNSSMCTSA-N
XLogP3.48
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.56
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (3aR,8aR)-2-(2-methylpropyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate with MolForge

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Related Compounds

ethyl (3aS,8aS)-2-(2-methoxyethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 124797715
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,8aS)-2-(furan-3-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 124826221
ethyl (3aS,8aR)-2-acetyl-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 97378747
(3aR,8aR)-2-(2-methoxyethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
CID 155825804
ethyl (3aS,8aS)-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 124803127
ethyl (3aS,8aR)-2-pyrimidin-2-yl-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 97378796
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
(3aR,8aR)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 97403969
(3aR,8aR)-2-ethyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 97459676
ethyl (3aS,8aR)-2-[2-(dimethylamino)ethyl]-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 97378681
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

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,8aR)-2-(2-methylpropyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The IUPAC name of ethyl (3aR,8aR)-2-(2-methylpropyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (CID 97403943) is ethyl (3aR,8aR)-2-(2-methylpropyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate.
What is the SMILES notation for ethyl (3aR,8aR)-2-(2-methylpropyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The canonical SMILES for ethyl (3aR,8aR)-2-(2-methylpropyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate is CCOC(=O)[C@]12CCCN(Cc3cccs3)C[C@H]1CN(CC(C)C)C2.
What is the InChIKey of ethyl (3aR,8aR)-2-(2-methylpropyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The InChIKey is CPFTXORWCWJJJO-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H32N2O2S/c1-4-24-19(23)20-8-6-9-21(14-18-7-5-10-25-18)12-17(20)13-22(15-20)11-16(2)3/h5,7,10,16-17H,4,6,8-9,11-15H2,1-3H3/t17-,20-/m0/s1.
What are the key properties of ethyl (3aR,8aR)-2-(2-methylpropyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
ethyl (3aR,8aR)-2-(2-methylpropyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate has a molecular weight of 364.56 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,8aR)-2-(2-methylpropyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate is sourced from PubChem (CID 97403943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).