(3aS,9aR)-4-benzyl-1-(2-methoxyacetyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one

C19H26N2O3 — CID 110136600

IUPAC(3aS,9aR)-4-benzyl-1-(2-methoxyacetyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
SMILESCOCC(=O)N1CC[C@H]2[C@H]1CCCCC(=O)N2Cc1ccccc1
InChIInChI=1S/C19H26N2O3/c1-24-14-19(23)20-12-11-17-16(20)9-5-6-10-18(22)21(17)13-15-7-3-2-4-8-15/h2-4,7-8,16-17H,5-6,9-14H2,1H3/t16-,17+/m1/s1
InChIKeyAHDGVDHOLNSOQG-SJORKVTESA-N
MW330.43 g/mol
LogP2.21
Rot. Bonds4

About (3aS,9aR)-4-benzyl-1-(2-methoxyacetyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one

(3aS,9aR)-4-benzyl-1-(2-methoxyacetyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one (PubChem CID 110136600) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is (3aS,9aR)-4-benzyl-1-(2-methoxyacetyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one.

Molecular Properties

Compound Name(3aS,9aR)-4-benzyl-1-(2-methoxyacetyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
PubChem CID110136600
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name(3aS,9aR)-4-benzyl-1-(2-methoxyacetyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
SMILESCOCC(=O)N1CC[C@H]2[C@H]1CCCCC(=O)N2Cc1ccccc1
InChIInChI=1S/C19H26N2O3/c1-24-14-19(23)20-12-11-17-16(20)9-5-6-10-18(22)21(17)13-15-7-3-2-4-8-15/h2-4,7-8,16-17H,5-6,9-14H2,1H3/t16-,17+/m1/s1
InChIKeyAHDGVDHOLNSOQG-SJORKVTESA-N
XLogP2.21
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,9aR)-4-benzyl-1-(2-methoxyacetyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one with MolForge

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Related Compounds

(3aS,9aR)-4-benzyl-1-(3-phenylpropanoyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110136590
(3aR,9aS)-1-(2-aminoacetyl)-4-[(3-methylphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110137768
1-[(2R)-2-[(2S)-1-benzylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-methoxyethanone
CID 95160991
(3aR,7aR)-4-(2-methoxyethyl)-1-(2-phenylacetyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460734
(3aR,7aR)-1-(2-methoxyacetyl)-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97422960
(3aR,7aR)-4-(2-methoxyethyl)-1-(3-phenylpropanoyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460746
(3aS,9aR)-1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoyl]-4-[(4-methoxyphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110136679
(3aS,9aR)-4-[(3-methylphenyl)methyl]-1-(2-methylpropanoyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110137297
methyl 1-benzyl-6-oxopiperidine-2-carboxylate
CID 23525582
(3R)-4-benzyl-3-ethyl-1-(2-methoxyacetyl)-1,4-diazepan-5-one
CID 95554793
(6S)-1-benzyl-6-propanoylpiperidin-2-one
CID 134835246
1-benzyl-6-methoxypiperidin-2-one
CID 10036374

Frequently Asked Questions

What is the IUPAC name of (3aS,9aR)-4-benzyl-1-(2-methoxyacetyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
The IUPAC name of (3aS,9aR)-4-benzyl-1-(2-methoxyacetyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one (CID 110136600) is (3aS,9aR)-4-benzyl-1-(2-methoxyacetyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one.
What is the SMILES notation for (3aS,9aR)-4-benzyl-1-(2-methoxyacetyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
The canonical SMILES for (3aS,9aR)-4-benzyl-1-(2-methoxyacetyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one is COCC(=O)N1CC[C@H]2[C@H]1CCCCC(=O)N2Cc1ccccc1.
What is the InChIKey of (3aS,9aR)-4-benzyl-1-(2-methoxyacetyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
The InChIKey is AHDGVDHOLNSOQG-SJORKVTESA-N. The full InChI is InChI=1S/C19H26N2O3/c1-24-14-19(23)20-12-11-17-16(20)9-5-6-10-18(22)21(17)13-15-7-3-2-4-8-15/h2-4,7-8,16-17H,5-6,9-14H2,1H3/t16-,17+/m1/s1.
What are the key properties of (3aS,9aR)-4-benzyl-1-(2-methoxyacetyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
(3aS,9aR)-4-benzyl-1-(2-methoxyacetyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one has a molecular weight of 330.43 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aR)-4-benzyl-1-(2-methoxyacetyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one is sourced from PubChem (CID 110136600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).