(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

C17H22N2O5 — CID 124801011

IUPAC(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
SMILESCC(=O)N1C[C@H]2CN(C(=O)c3ccc(C)o3)CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H22N2O5/c1-11-4-5-14(24-11)15(21)18-7-3-6-17(16(22)23)10-19(12(2)20)9-13(17)8-18/h4-5,13H,3,6-10H2,1-2H3,(H,22,23)/t13-,17-/m1/s1
InChIKeyOUUNYFWMWXIURY-CXAGYDPISA-N
MW334.37 g/mol
LogP1.37
Rot. Bonds2

About (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

(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 (PubChem CID 124801011) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124801011
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name(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
SMILESCC(=O)N1C[C@H]2CN(C(=O)c3ccc(C)o3)CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H22N2O5/c1-11-4-5-14(24-11)15(21)18-7-3-6-17(16(22)23)10-19(12(2)20)9-13(17)8-18/h4-5,13H,3,6-10H2,1-2H3,(H,22,23)/t13-,17-/m1/s1
InChIKeyOUUNYFWMWXIURY-CXAGYDPISA-N
XLogP1.37
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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 (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,6aR)-2-[5-(4-acetylphenyl)furan-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683793
(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-(5-methylfuran-2-yl)methanone
CID 155876019
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
3-amino-1-(5-methylfuran-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 107323265
2-[1-(5-methylfuran-2-carbonyl)piperidin-3-yl]acetic acid
CID 62689560
(3aS,6aR)-2-[5-(methylsulfamoyl)furan-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682169
(3aR,8aR)-5-acetyl-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 97386719
(3aS,8aR)-2-acetyl-5-[(3-cyanophenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 97386691
(3aS,8aS)-2-methyl-5-(thiophene-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 124803374
(4-bromopiperidin-1-yl)-(5-methylfuran-2-yl)methanone
CID 80661568

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N1C[C@H]2CN(C(=O)c3ccc(C)o3)CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (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?
The InChIKey is OUUNYFWMWXIURY-CXAGYDPISA-N. The full InChI is InChI=1S/C17H22N2O5/c1-11-4-5-14(24-11)15(21)18-7-3-6-17(16(22)23)10-19(12(2)20)9-13(17)8-18/h4-5,13H,3,6-10H2,1-2H3,(H,22,23)/t13-,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 334.37 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124801011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).