[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C27H26N2O5 — CID 98214839

IUPAC[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@@H]5C4=O)cc3)CC2=O)c1
InChIInChI=1S/C27H26N2O5/c1-15-3-2-4-20(11-15)28-14-18(13-22(28)30)27(33)34-21-9-7-19(8-10-21)29-25(31)23-16-5-6-17(12-16)24(23)26(29)32/h2-4,7-11,16-18,23-24H,5-6,12-14H2,1H3/t16-,17-,18+,23-,24-/m0/s1
InChIKeyAVHHHUWGVZZICO-MUEMSNEXSA-N
MW458.51 g/mol
LogP3.49
Rot. Bonds4

About [4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate

[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 98214839) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is [4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID98214839
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@@H]5C4=O)cc3)CC2=O)c1
InChIInChI=1S/C27H26N2O5/c1-15-3-2-4-20(11-15)28-14-18(13-22(28)30)27(33)34-21-9-7-19(8-10-21)29-25(31)23-16-5-6-17(12-16)24(23)26(29)32/h2-4,7-11,16-18,23-24H,5-6,12-14H2,1H3/t16-,17-,18+,23-,24-/m0/s1
InChIKeyAVHHHUWGVZZICO-MUEMSNEXSA-N
XLogP3.49
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate with MolForge

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Related Compounds

[4-[(3aR,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124716350
[4-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124716351
[2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 40793618
[4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124715186
(4-methoxycarbonylphenyl) 1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2960914
[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 100808063
[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 27736634
[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 6559718
[3-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124713116
[3-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 51706724
(2,5-dimethylphenyl) (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057232
[3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124716017

Frequently Asked Questions

What is the IUPAC name of [4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 98214839) is [4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@@H]5C4=O)cc3)CC2=O)c1.
What is the InChIKey of [4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is AVHHHUWGVZZICO-MUEMSNEXSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-15-3-2-4-20(11-15)28-14-18(13-22(28)30)27(33)34-21-9-7-19(8-10-21)29-25(31)23-16-5-6-17(12-16)24(23)26(29)32/h2-4,7-11,16-18,23-24H,5-6,12-14H2,1H3/t16-,17-,18+,23-,24-/m0/s1.
What are the key properties of [4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 458.51 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 98214839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).