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

C21H30N2O2 — CID 110137297

IUPAC(3aS,9aR)-4-[(3-methylphenyl)methyl]-1-(2-methylpropanoyl)-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)C(C)C)c1
InChIInChI=1S/C21H30N2O2/c1-15(2)21(25)22-12-11-19-18(22)9-4-5-10-20(24)23(19)14-17-8-6-7-16(3)13-17/h6-8,13,15,18-19H,4-5,9-12,14H2,1-3H3/t18-,19+/m1/s1
InChIKeyWQPMTJNATJVRMU-MOPGFXCFSA-N
MW342.48 g/mol
LogP3.52
Rot. Bonds3

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

(3aS,9aR)-4-[(3-methylphenyl)methyl]-1-(2-methylpropanoyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one (PubChem CID 110137297) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is (3aS,9aR)-4-[(3-methylphenyl)methyl]-1-(2-methylpropanoyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one.

Molecular Properties

Compound Name(3aS,9aR)-4-[(3-methylphenyl)methyl]-1-(2-methylpropanoyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
PubChem CID110137297
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name(3aS,9aR)-4-[(3-methylphenyl)methyl]-1-(2-methylpropanoyl)-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)C(C)C)c1
InChIInChI=1S/C21H30N2O2/c1-15(2)21(25)22-12-11-19-18(22)9-4-5-10-20(24)23(19)14-17-8-6-7-16(3)13-17/h6-8,13,15,18-19H,4-5,9-12,14H2,1-3H3/t18-,19+/m1/s1
InChIKeyWQPMTJNATJVRMU-MOPGFXCFSA-N
XLogP3.52
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(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
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)-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
(3aS,9aR)-4-benzyl-1-(2-methoxyacetyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110136600
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
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
1-[(2S)-2-[(2R)-1-benzylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 95160990
(4aS,8aR)-6-[(3-methylphenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133115959
1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 79548752
3-[1-[(3-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile
CID 153412138

Frequently Asked Questions

What is the IUPAC name of (3aS,9aR)-4-[(3-methylphenyl)methyl]-1-(2-methylpropanoyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
The IUPAC name of (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) is (3aS,9aR)-4-[(3-methylphenyl)methyl]-1-(2-methylpropanoyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one.
What is the SMILES notation for (3aS,9aR)-4-[(3-methylphenyl)methyl]-1-(2-methylpropanoyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
The canonical SMILES for (3aS,9aR)-4-[(3-methylphenyl)methyl]-1-(2-methylpropanoyl)-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)C(C)C)c1.
What is the InChIKey of (3aS,9aR)-4-[(3-methylphenyl)methyl]-1-(2-methylpropanoyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
The InChIKey is WQPMTJNATJVRMU-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-15(2)21(25)22-12-11-19-18(22)9-4-5-10-20(24)23(19)14-17-8-6-7-16(3)13-17/h6-8,13,15,18-19H,4-5,9-12,14H2,1-3H3/t18-,19+/m1/s1.
What are the key properties of (3aS,9aR)-4-[(3-methylphenyl)methyl]-1-(2-methylpropanoyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
(3aS,9aR)-4-[(3-methylphenyl)methyl]-1-(2-methylpropanoyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one has a molecular weight of 342.48 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aR)-4-[(3-methylphenyl)methyl]-1-(2-methylpropanoyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one is sourced from PubChem (CID 110137297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).