1-[(2R,3aS,9aS)-2-benzyl-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-2-hydroxyethanone

C20H30N2O2 — CID 110137541

IUPAC1-[(2R,3aS,9aS)-2-benzyl-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-2-hydroxyethanone
SMILESCN1CCCCC[C@@H]2N(C(=O)CO)[C@H](Cc3ccccc3)C[C@@]21C
InChIInChI=1S/C20H30N2O2/c1-20-14-17(13-16-9-5-3-6-10-16)22(19(24)15-23)18(20)11-7-4-8-12-21(20)2/h3,5-6,9-10,17-18,23H,4,7-8,11-15H2,1-2H3/t17-,18+,20+/m1/s1
InChIKeyIJTJQLZZSODPMB-HBFSDRIKSA-N
MW330.47 g/mol
LogP2.46
Rot. Bonds3

About 1-[(2R,3aS,9aS)-2-benzyl-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-2-hydroxyethanone

1-[(2R,3aS,9aS)-2-benzyl-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-2-hydroxyethanone (PubChem CID 110137541) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-[(2R,3aS,9aS)-2-benzyl-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(2R,3aS,9aS)-2-benzyl-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-2-hydroxyethanone
PubChem CID110137541
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name1-[(2R,3aS,9aS)-2-benzyl-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-2-hydroxyethanone
SMILESCN1CCCCC[C@@H]2N(C(=O)CO)[C@H](Cc3ccccc3)C[C@@]21C
InChIInChI=1S/C20H30N2O2/c1-20-14-17(13-16-9-5-3-6-10-16)22(19(24)15-23)18(20)11-7-4-8-12-21(20)2/h3,5-6,9-10,17-18,23H,4,7-8,11-15H2,1-2H3/t17-,18+,20+/m1/s1
InChIKeyIJTJQLZZSODPMB-HBFSDRIKSA-N
XLogP2.46
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2R,3aS,9aS)-2-benzyl-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-2-hydroxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aS,9aS)-2-benzyl-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(2R,3aS,9aS)-2-benzyl-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-2-hydroxyethanone (CID 110137541) is 1-[(2R,3aS,9aS)-2-benzyl-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(2R,3aS,9aS)-2-benzyl-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(2R,3aS,9aS)-2-benzyl-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-2-hydroxyethanone is CN1CCCCC[C@@H]2N(C(=O)CO)[C@H](Cc3ccccc3)C[C@@]21C.
What is the InChIKey of 1-[(2R,3aS,9aS)-2-benzyl-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-2-hydroxyethanone?
The InChIKey is IJTJQLZZSODPMB-HBFSDRIKSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-20-14-17(13-16-9-5-3-6-10-16)22(19(24)15-23)18(20)11-7-4-8-12-21(20)2/h3,5-6,9-10,17-18,23H,4,7-8,11-15H2,1-2H3/t17-,18+,20+/m1/s1.
What are the key properties of 1-[(2R,3aS,9aS)-2-benzyl-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-2-hydroxyethanone?
1-[(2R,3aS,9aS)-2-benzyl-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-2-hydroxyethanone has a molecular weight of 330.47 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aS,9aS)-2-benzyl-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 110137541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).