ethyl (3aR,8aR)-2-acetyl-5-(furan-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate

C18H24N2O5 — CID 97403947

IUPACethyl (3aR,8aR)-2-acetyl-5-(furan-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
SMILESCCOC(=O)[C@]12CCCN(C(=O)c3ccoc3)C[C@H]1CN(C(C)=O)C2
InChIInChI=1S/C18H24N2O5/c1-3-25-17(23)18-6-4-7-19(16(22)14-5-8-24-11-14)9-15(18)10-20(12-18)13(2)21/h5,8,11,15H,3-4,6-7,9-10,12H2,1-2H3/t15-,18-/m0/s1
InChIKeyVTPVAINQWRPKET-YJBOKZPZSA-N
MW348.40 g/mol
LogP1.54
Rot. Bonds3

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

ethyl (3aR,8aR)-2-acetyl-5-(furan-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (PubChem CID 97403947) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is ethyl (3aR,8aR)-2-acetyl-5-(furan-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,8aR)-2-acetyl-5-(furan-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
PubChem CID97403947
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Nameethyl (3aR,8aR)-2-acetyl-5-(furan-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
SMILESCCOC(=O)[C@]12CCCN(C(=O)c3ccoc3)C[C@H]1CN(C(C)=O)C2
InChIInChI=1S/C18H24N2O5/c1-3-25-17(23)18-6-4-7-19(16(22)14-5-8-24-11-14)9-15(18)10-20(12-18)13(2)21/h5,8,11,15H,3-4,6-7,9-10,12H2,1-2H3/t15-,18-/m0/s1
InChIKeyVTPVAINQWRPKET-YJBOKZPZSA-N
XLogP1.54
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (3aR,8aR)-2-acetyl-5-(furan-3-carbonyl)-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,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
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
ethyl (3aR,8aR)-2-acetyl-5-ethylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 97378764
ethyl (3aS,8aS)-5-(furan-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 124826156
(3aR,8aR)-2-acetyl-5-(pyridine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 97386694
ethyl (3aS,8aS)-2-propan-2-yl-5-(pyridine-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 124822328
(3aS,8aS)-2-acetyl-5-(5-methylfuran-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 124801011
ethyl (3aR,8aR)-5-(pyridine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 97378807
1-[8-(furan-3-carbonyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 91922112
ethyl (3aR,8aR)-2-propan-2-yl-5-(pyridine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 97378659
ethyl 1-[[1-(furan-3-carbonyl)piperidine-4-carbonyl]amino]cyclopentane-1-carboxylate
CID 86835731
ethyl (3aR,8aR)-2-prop-2-enyl-5-(pyridazine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
CID 155833084

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,8aR)-2-acetyl-5-(furan-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The IUPAC name of ethyl (3aR,8aR)-2-acetyl-5-(furan-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (CID 97403947) is ethyl (3aR,8aR)-2-acetyl-5-(furan-3-carbonyl)-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-acetyl-5-(furan-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The canonical SMILES for ethyl (3aR,8aR)-2-acetyl-5-(furan-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate is CCOC(=O)[C@]12CCCN(C(=O)c3ccoc3)C[C@H]1CN(C(C)=O)C2.
What is the InChIKey of ethyl (3aR,8aR)-2-acetyl-5-(furan-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The InChIKey is VTPVAINQWRPKET-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-3-25-17(23)18-6-4-7-19(16(22)14-5-8-24-11-14)9-15(18)10-20(12-18)13(2)21/h5,8,11,15H,3-4,6-7,9-10,12H2,1-2H3/t15-,18-/m0/s1.
What are the key properties of ethyl (3aR,8aR)-2-acetyl-5-(furan-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
ethyl (3aR,8aR)-2-acetyl-5-(furan-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,8aR)-2-acetyl-5-(furan-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate is sourced from PubChem (CID 97403947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).