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

C19H27N3O2 — CID 110137768

IUPAC(3aR,9aS)-1-(2-aminoacetyl)-4-[(3-methylphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
SMILESCc1cccc(CN2C(=O)CCCC[C@H]3[C@H]2CCN3C(=O)CN)c1
InChIInChI=1S/C19H27N3O2/c1-14-5-4-6-15(11-14)13-22-17-9-10-21(19(24)12-20)16(17)7-2-3-8-18(22)23/h4-6,11,16-17H,2-3,7-10,12-13,20H2,1H3/t16-,17+/m0/s1
InChIKeyHYWAWQXGUOSFKO-DLBZAZTESA-N
MW329.44 g/mol
LogP1.83
Rot. Bonds3

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

(3aR,9aS)-1-(2-aminoacetyl)-4-[(3-methylphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one (PubChem CID 110137768) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is (3aR,9aS)-1-(2-aminoacetyl)-4-[(3-methylphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one.

Molecular Properties

Compound Name(3aR,9aS)-1-(2-aminoacetyl)-4-[(3-methylphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
PubChem CID110137768
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name(3aR,9aS)-1-(2-aminoacetyl)-4-[(3-methylphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
SMILESCc1cccc(CN2C(=O)CCCC[C@H]3[C@H]2CCN3C(=O)CN)c1
InChIInChI=1S/C19H27N3O2/c1-14-5-4-6-15(11-14)13-22-17-9-10-21(19(24)12-20)16(17)7-2-3-8-18(22)23/h4-6,11,16-17H,2-3,7-10,12-13,20H2,1H3/t16-,17+/m0/s1
InChIKeyHYWAWQXGUOSFKO-DLBZAZTESA-N
XLogP1.83
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,9aS)-1-(2-aminoacetyl)-4-[(3-methylphenyl)methyl]-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-[(3-methylphenyl)methyl]-1-(2-methylpropanoyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110137297
3-[(3aR,9aS)-4-[(3-methylphenyl)methyl]-5-oxo-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]propanamide;formic acid
CID 171688217
(3aS,9aR)-4-benzyl-1-(2-methoxyacetyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110136600
(3aS,9aR)-4-benzyl-1-(3-phenylpropanoyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110136590
(3aS,9aR)-1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4-[(3-methylphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110137306
1-[(3-methylphenyl)methyl]-6-(trifluoromethyl)piperidin-2-one
CID 177029919
tert-butyl 5-[(3-fluorophenyl)methyl]-6-oxo-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carboxylate
CID 178143440
2-[(3aR,9aS)-4-[(3-methylphenyl)methyl]-5-oxo-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(2-acetamido-5-methoxyphenyl)acetamide
CID 110076459
(3aS,9aR)-1-(1-methylpyrazole-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110136582
(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
1-[3-(aminomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 55220165
1-[2-(aminomethyl)azepan-1-yl]-2-(3-methylphenyl)ethanone
CID 116639946

Frequently Asked Questions

What is the IUPAC name of (3aR,9aS)-1-(2-aminoacetyl)-4-[(3-methylphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
The IUPAC name of (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) is (3aR,9aS)-1-(2-aminoacetyl)-4-[(3-methylphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one.
What is the SMILES notation for (3aR,9aS)-1-(2-aminoacetyl)-4-[(3-methylphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
The canonical SMILES for (3aR,9aS)-1-(2-aminoacetyl)-4-[(3-methylphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one is Cc1cccc(CN2C(=O)CCCC[C@H]3[C@H]2CCN3C(=O)CN)c1.
What is the InChIKey of (3aR,9aS)-1-(2-aminoacetyl)-4-[(3-methylphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
The InChIKey is HYWAWQXGUOSFKO-DLBZAZTESA-N. The full InChI is InChI=1S/C19H27N3O2/c1-14-5-4-6-15(11-14)13-22-17-9-10-21(19(24)12-20)16(17)7-2-3-8-18(22)23/h4-6,11,16-17H,2-3,7-10,12-13,20H2,1H3/t16-,17+/m0/s1.
What are the key properties of (3aR,9aS)-1-(2-aminoacetyl)-4-[(3-methylphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
(3aR,9aS)-1-(2-aminoacetyl)-4-[(3-methylphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one has a molecular weight of 329.44 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aS)-1-(2-aminoacetyl)-4-[(3-methylphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one is sourced from PubChem (CID 110137768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).