4-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-4-oxobutanamide

C20H29N3O2 — CID 173143227

IUPAC4-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-4-oxobutanamide
SMILESCC(CC(=O)N1CC2CN(CCCc3ccccc3)C[C@H]2C1)C(N)=O
InChIInChI=1S/C20H29N3O2/c1-15(20(21)25)10-19(24)23-13-17-11-22(12-18(17)14-23)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,15,17-18H,5,8-14H2,1H3,(H2,21,25)/t15?,17-,18?/m0/s1
InChIKeyYCBHQLFYVABLQE-NXYGQSRBSA-N
MW343.47 g/mol
LogP1.52
Rot. Bonds7

About 4-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-4-oxobutanamide

4-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-4-oxobutanamide (PubChem CID 173143227) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 4-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-4-oxobutanamide.

Molecular Properties

Compound Name4-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-4-oxobutanamide
PubChem CID173143227
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name4-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-4-oxobutanamide
SMILESCC(CC(=O)N1CC2CN(CCCc3ccccc3)C[C@H]2C1)C(N)=O
InChIInChI=1S/C20H29N3O2/c1-15(20(21)25)10-19(24)23-13-17-11-22(12-18(17)14-23)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,15,17-18H,5,8-14H2,1H3,(H2,21,25)/t15?,17-,18?/m0/s1
InChIKeyYCBHQLFYVABLQE-NXYGQSRBSA-N
XLogP1.52
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1-methylpyrazole-3-carboxamide
CID 21076254
(4,6-dimethylpyrimidin-5-yl)-[2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 68578742
2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-bromobenzamide
CID 173143270
2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3,5-dimethylbenzamide
CID 173143290
2-[5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxy-N-carbamoylacetamide
CID 173143315
2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-5-ethoxy-3-methylbenzamide
CID 173143161
2-methyl-1-[2-(3-phenylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 134071367
[3-[(3aS)-5-(3-methylbutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid
CID 69147548
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-phenylbutan-1-one
CID 66211030
1-(4-phenylbutyl)azetidin-3-ol
CID 114334514
(2S)-2-methyl-4-phenylbutanamide;molecular hydrogen
CID 143947472
1-(4-benzyl-3,5-dimethylpiperazin-1-yl)-3-methylbutan-1-one
CID 110393863

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-4-oxobutanamide?
The IUPAC name of 4-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-4-oxobutanamide (CID 173143227) is 4-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-4-oxobutanamide.
What is the SMILES notation for 4-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-4-oxobutanamide?
The canonical SMILES for 4-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-4-oxobutanamide is CC(CC(=O)N1CC2CN(CCCc3ccccc3)C[C@H]2C1)C(N)=O.
What is the InChIKey of 4-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-4-oxobutanamide?
The InChIKey is YCBHQLFYVABLQE-NXYGQSRBSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-15(20(21)25)10-19(24)23-13-17-11-22(12-18(17)14-23)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,15,17-18H,5,8-14H2,1H3,(H2,21,25)/t15?,17-,18?/m0/s1.
What are the key properties of 4-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-4-oxobutanamide?
4-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-4-oxobutanamide has a molecular weight of 343.47 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-4-oxobutanamide is sourced from PubChem (CID 173143227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).