methyl (1S,3R,3aS,5R,6aR)-5-benzyl-1-(4-methoxyphenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

C24H25NO5 — CID 134954025

IUPACmethyl (1S,3R,3aS,5R,6aR)-5-benzyl-1-(4-methoxyphenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2ccc(OC)cc2)[C@@H]2C(=O)[C@@](C)(Cc3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C24H25NO5/c1-24(13-14-7-5-4-6-8-14)21(26)17-18(22(24)27)20(23(28)30-3)25-19(17)15-9-11-16(29-2)12-10-15/h4-12,17-20,25H,13H2,1-3H3/t17-,18+,19-,20-,24-/m1/s1
InChIKeyPRQBDLZZCCMZFP-YBZAYSDLSA-N
MW407.47 g/mol
LogP2.51
Rot. Bonds5

About methyl (1S,3R,3aS,5R,6aR)-5-benzyl-1-(4-methoxyphenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

methyl (1S,3R,3aS,5R,6aR)-5-benzyl-1-(4-methoxyphenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (PubChem CID 134954025) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl (1S,3R,3aS,5R,6aR)-5-benzyl-1-(4-methoxyphenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,3aS,5R,6aR)-5-benzyl-1-(4-methoxyphenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
PubChem CID134954025
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Namemethyl (1S,3R,3aS,5R,6aR)-5-benzyl-1-(4-methoxyphenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2ccc(OC)cc2)[C@@H]2C(=O)[C@@](C)(Cc3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C24H25NO5/c1-24(13-14-7-5-4-6-8-14)21(26)17-18(22(24)27)20(23(28)30-3)25-19(17)15-9-11-16(29-2)12-10-15/h4-12,17-20,25H,13H2,1-3H3/t17-,18+,19-,20-,24-/m1/s1
InChIKeyPRQBDLZZCCMZFP-YBZAYSDLSA-N
XLogP2.51
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (1S,3R,3aS,5R,6aR)-5-benzyl-1-(4-methoxyphenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl (1S,3R,3aS,5R,6aR)-5-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 134954030
(2S,3S,5R,6R)-4-benzyl-2,6-bis(4-methoxyphenyl)-3,5-dimethylpiperidin-4-ol
CID 7112352
3-O,4-O-diethyl 2-O-methyl (2S,5R)-5-(4-methoxyphenyl)pyrrolidine-2,3,4-tricarboxylate
CID 132559108
dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(4-bromophenyl)-4,8-dioxo-1,2,3,3a,4a,5,6,7,7a,8a-decahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate
CID 56656573
methyl (1R,3S,3aS,6aR)-3-benzyl-1-(4-methoxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 1475959
methyl (2S,3S,4R,5R)-4-acetyl-3,5-diphenylpyrrolidine-2-carboxylate
CID 102039180
methyl (1S,3R,3aS,6aR)-6-oxo-1-phenyl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 11414259
methyl (2R,3R,4S,5S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate
CID 102319428
1-[5-benzyl-4-(4-methoxyphenyl)-5-methylcyclopenta-1,3-dien-1-yl]-4-methoxybenzene
CID 101114423
methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 24892314
methyl (1S,3R,3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
CID 54769868
methyl (1S,3R,3aS,6aR)-5-(2-fluorophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
CID 54770087

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aS,5R,6aR)-5-benzyl-1-(4-methoxyphenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3R,3aS,5R,6aR)-5-benzyl-1-(4-methoxyphenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (CID 134954025) is methyl (1S,3R,3aS,5R,6aR)-5-benzyl-1-(4-methoxyphenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1S,3R,3aS,5R,6aR)-5-benzyl-1-(4-methoxyphenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3R,3aS,5R,6aR)-5-benzyl-1-(4-methoxyphenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is COC(=O)[C@@H]1N[C@H](c2ccc(OC)cc2)[C@@H]2C(=O)[C@@](C)(Cc3ccccc3)C(=O)[C@@H]21.
What is the InChIKey of methyl (1S,3R,3aS,5R,6aR)-5-benzyl-1-(4-methoxyphenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is PRQBDLZZCCMZFP-YBZAYSDLSA-N. The full InChI is InChI=1S/C24H25NO5/c1-24(13-14-7-5-4-6-8-14)21(26)17-18(22(24)27)20(23(28)30-3)25-19(17)15-9-11-16(29-2)12-10-15/h4-12,17-20,25H,13H2,1-3H3/t17-,18+,19-,20-,24-/m1/s1.
What are the key properties of methyl (1S,3R,3aS,5R,6aR)-5-benzyl-1-(4-methoxyphenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
methyl (1S,3R,3aS,5R,6aR)-5-benzyl-1-(4-methoxyphenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aS,5R,6aR)-5-benzyl-1-(4-methoxyphenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 134954025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).