formic acid;methyl 4-[[(3aS,4R,6aR)-5-acetyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzoate

C24H28N2O5 — CID 171707394

IUPACformic acid;methyl 4-[[(3aS,4R,6aR)-5-acetyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C[C@@H]3CN(C(C)=O)[C@@H](c4ccccc4)[C@@H]3C2)cc1.O=CO
InChIInChI=1S/C23H26N2O3.CH2O2/c1-16(26)25-14-20-13-24(12-17-8-10-19(11-9-17)23(27)28-2)15-21(20)22(25)18-6-4-3-5-7-18;2-1-3/h3-11,20-22H,12-15H2,1-2H3;1H,(H,2,3)/t20-,21-,22+;/m1./s1
InChIKeyWQNYLVQYNTXSRQ-NAMGLFDPSA-N
MW424.50 g/mol
LogP2.83
Rot. Bonds4

About formic acid;methyl 4-[[(3aS,4R,6aR)-5-acetyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzoate

formic acid;methyl 4-[[(3aS,4R,6aR)-5-acetyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzoate (PubChem CID 171707394) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is formic acid;methyl 4-[[(3aS,4R,6aR)-5-acetyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzoate.

Molecular Properties

Compound Nameformic acid;methyl 4-[[(3aS,4R,6aR)-5-acetyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzoate
PubChem CID171707394
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Nameformic acid;methyl 4-[[(3aS,4R,6aR)-5-acetyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C[C@@H]3CN(C(C)=O)[C@@H](c4ccccc4)[C@@H]3C2)cc1.O=CO
InChIInChI=1S/C23H26N2O3.CH2O2/c1-16(26)25-14-20-13-24(12-17-8-10-19(11-9-17)23(27)28-2)15-21(20)22(25)18-6-4-3-5-7-18;2-1-3/h3-11,20-22H,12-15H2,1-2H3;1H,(H,2,3)/t20-,21-,22+;/m1./s1
InChIKeyWQNYLVQYNTXSRQ-NAMGLFDPSA-N
XLogP2.83
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze formic acid;methyl 4-[[(3aS,4R,6aR)-5-acetyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzoate with MolForge

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Related Compounds

[(3aR,4S,6aS)-4-phenyl-2-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxyphenyl)methanone;formic acid
CID 172897446
1-[(3aR,4S,6aS)-4-phenyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one;formic acid
CID 172897123
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440
methyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367213
methyl 4-[[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]amino]benzoate
CID 24783887
4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazine-1-carboxylic acid
CID 151012323
lithium;4-[(3-hydroxyazetidin-1-yl)methyl]benzoic acid;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydroxide
CID 158788671
1-[(3aS,4R,6aR)-4-(3-fluorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;formic acid
CID 171708007
methyl 4-[[4-[2-[(2-phenylcyclopropyl)amino]acetyl]piperazin-1-yl]methyl]benzoate
CID 153322681
methyl 4-[[(3S,5R)-4-[(2-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367045
methyl 4-[[(3S)-4-[(2-iodophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 135269460
1-[(3aS,4R,6aR)-2-(2-ethoxyethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;formic acid
CID 171708241

Frequently Asked Questions

What is the IUPAC name of formic acid;methyl 4-[[(3aS,4R,6aR)-5-acetyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzoate?
The IUPAC name of formic acid;methyl 4-[[(3aS,4R,6aR)-5-acetyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzoate (CID 171707394) is formic acid;methyl 4-[[(3aS,4R,6aR)-5-acetyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzoate.
What is the SMILES notation for formic acid;methyl 4-[[(3aS,4R,6aR)-5-acetyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzoate?
The canonical SMILES for formic acid;methyl 4-[[(3aS,4R,6aR)-5-acetyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzoate is COC(=O)c1ccc(CN2C[C@@H]3CN(C(C)=O)[C@@H](c4ccccc4)[C@@H]3C2)cc1.O=CO.
What is the InChIKey of formic acid;methyl 4-[[(3aS,4R,6aR)-5-acetyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzoate?
The InChIKey is WQNYLVQYNTXSRQ-NAMGLFDPSA-N. The full InChI is InChI=1S/C23H26N2O3.CH2O2/c1-16(26)25-14-20-13-24(12-17-8-10-19(11-9-17)23(27)28-2)15-21(20)22(25)18-6-4-3-5-7-18;2-1-3/h3-11,20-22H,12-15H2,1-2H3;1H,(H,2,3)/t20-,21-,22+;/m1./s1.
What are the key properties of formic acid;methyl 4-[[(3aS,4R,6aR)-5-acetyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzoate?
formic acid;methyl 4-[[(3aS,4R,6aR)-5-acetyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzoate has a molecular weight of 424.50 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;methyl 4-[[(3aS,4R,6aR)-5-acetyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzoate is sourced from PubChem (CID 171707394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).