1-[(2R,3aS,9aR)-4-acetyl-2-benzyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone

C21H30N2O3 — CID 110136866

IUPAC1-[(2R,3aS,9aR)-4-acetyl-2-benzyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1[C@H](Cc2ccccc2)C[C@H]2[C@H]1CCCCCN2C(C)=O
InChIInChI=1S/C21H30N2O3/c1-16(24)22-12-8-4-7-11-19-20(22)14-18(23(19)21(25)15-26-2)13-17-9-5-3-6-10-17/h3,5-6,9-10,18-20H,4,7-8,11-15H2,1-2H3/t18-,19-,20+/m1/s1
InChIKeyZYBQFTFWSUYPHJ-AQNXPRMDSA-N
MW358.48 g/mol
LogP2.64
Rot. Bonds4

About 1-[(2R,3aS,9aR)-4-acetyl-2-benzyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone

1-[(2R,3aS,9aR)-4-acetyl-2-benzyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone (PubChem CID 110136866) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 1-[(2R,3aS,9aR)-4-acetyl-2-benzyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(2R,3aS,9aR)-4-acetyl-2-benzyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone
PubChem CID110136866
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name1-[(2R,3aS,9aR)-4-acetyl-2-benzyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1[C@H](Cc2ccccc2)C[C@H]2[C@H]1CCCCCN2C(C)=O
InChIInChI=1S/C21H30N2O3/c1-16(24)22-12-8-4-7-11-19-20(22)14-18(23(19)21(25)15-26-2)13-17-9-5-3-6-10-17/h3,5-6,9-10,18-20H,4,7-8,11-15H2,1-2H3/t18-,19-,20+/m1/s1
InChIKeyZYBQFTFWSUYPHJ-AQNXPRMDSA-N
XLogP2.64
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2R,3aS,9aR)-4-acetyl-2-benzyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aS,9aR)-4-acetyl-2-benzyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[(2R,3aS,9aR)-4-acetyl-2-benzyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone (CID 110136866) is 1-[(2R,3aS,9aR)-4-acetyl-2-benzyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(2R,3aS,9aR)-4-acetyl-2-benzyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(2R,3aS,9aR)-4-acetyl-2-benzyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone is COCC(=O)N1[C@H](Cc2ccccc2)C[C@H]2[C@H]1CCCCCN2C(C)=O.
What is the InChIKey of 1-[(2R,3aS,9aR)-4-acetyl-2-benzyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone?
The InChIKey is ZYBQFTFWSUYPHJ-AQNXPRMDSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-16(24)22-12-8-4-7-11-19-20(22)14-18(23(19)21(25)15-26-2)13-17-9-5-3-6-10-17/h3,5-6,9-10,18-20H,4,7-8,11-15H2,1-2H3/t18-,19-,20+/m1/s1.
What are the key properties of 1-[(2R,3aS,9aR)-4-acetyl-2-benzyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone?
1-[(2R,3aS,9aR)-4-acetyl-2-benzyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone has a molecular weight of 358.48 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aS,9aR)-4-acetyl-2-benzyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 110136866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).