[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone

C22H27N3O — CID 69148788

IUPAC[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
SMILESN[C@@H](CCN1CC2CN(C(=O)c3ccccc3)CC2C1)c1ccccc1
InChIInChI=1S/C22H27N3O/c23-21(17-7-3-1-4-8-17)11-12-24-13-19-15-25(16-20(19)14-24)22(26)18-9-5-2-6-10-18/h1-10,19-21H,11-16,23H2/t19?,20?,21-/m0/s1
InChIKeyABFZPERDUMZBKW-CBNMVNINSA-N
MW349.48 g/mol
LogP2.78
Rot. Bonds5

About [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone

[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone (PubChem CID 69148788) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
PubChem CID69148788
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
SMILESN[C@@H](CCN1CC2CN(C(=O)c3ccccc3)CC2C1)c1ccccc1
InChIInChI=1S/C22H27N3O/c23-21(17-7-3-1-4-8-17)11-12-24-13-19-15-25(16-20(19)14-24)22(26)18-9-5-2-6-10-18/h1-10,19-21H,11-16,23H2/t19?,20?,21-/m0/s1
InChIKeyABFZPERDUMZBKW-CBNMVNINSA-N
XLogP2.78
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]acetamide
CID 69147922
[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dichlorophenyl)methanone
CID 69147102
[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methoxyphenyl)methanone
CID 69148060
[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-3-pyridinyl)methanone
CID 69149237
[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-benzothiophen-3-yl)methanone
CID 69149957
[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-amino-6-(trifluoromethyl)phenyl]methanone
CID 69149268
[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 15855718
(1S)-1-phenyl-3-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-amine
CID 69146873
[2-[(3S)-3-amino-3-pyridin-2-ylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethylphenyl)methanone
CID 68580342
N-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]acetamide
CID 73014592
[2-(3-amino-3-phenylpropyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethylphenyl)methanone
CID 68580565
4-amino-1,4-diphenylbutan-1-one
CID 116570833

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone?
The IUPAC name of [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone (CID 69148788) is [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone.
What is the SMILES notation for [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone?
The canonical SMILES for [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone is N[C@@H](CCN1CC2CN(C(=O)c3ccccc3)CC2C1)c1ccccc1.
What is the InChIKey of [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone?
The InChIKey is ABFZPERDUMZBKW-CBNMVNINSA-N. The full InChI is InChI=1S/C22H27N3O/c23-21(17-7-3-1-4-8-17)11-12-24-13-19-15-25(16-20(19)14-24)22(26)18-9-5-2-6-10-18/h1-10,19-21H,11-16,23H2/t19?,20?,21-/m0/s1.
What are the key properties of [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone?
[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone has a molecular weight of 349.48 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone is sourced from PubChem (CID 69148788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).