(4-methoxycarbonylphenyl) 3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate

C24H21NO6 — CID 11903739

IUPAC(4-methoxycarbonylphenyl) 3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
SMILESCOC(=O)c1ccc(OC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)cc1
InChIInChI=1S/C24H21NO6/c1-30-23(28)13-7-9-18(10-8-13)31-24(29)16-3-2-4-17(12-16)25-21(26)19-14-5-6-15(11-14)20(19)22(25)27/h2-4,7-10,12,14-15,19-20H,5-6,11H2,1H3/t14-,15+,19-,20-/m0/s1
InChIKeyMQCUUIIDBFEFDI-VZJWBNGJSA-N
MW419.43 g/mol
LogP3.23
Rot. Bonds4

About (4-methoxycarbonylphenyl) 3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate

(4-methoxycarbonylphenyl) 3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate (PubChem CID 11903739) has the molecular formula C24H21NO6 and a molecular weight of 419.43 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
PubChem CID11903739
Molecular FormulaC24H21NO6
Molecular Weight419.43 g/mol
Exact Mass419.14
IUPAC Name(4-methoxycarbonylphenyl) 3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
SMILESCOC(=O)c1ccc(OC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)cc1
InChIInChI=1S/C24H21NO6/c1-30-23(28)13-7-9-18(10-8-13)31-24(29)16-3-2-4-17(12-16)25-21(26)19-14-5-6-15(11-14)20(19)22(25)27/h2-4,7-10,12,14-15,19-20H,5-6,11H2,1H3/t14-,15+,19-,20-/m0/s1
InChIKeyMQCUUIIDBFEFDI-VZJWBNGJSA-N
XLogP3.23
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-methoxycarbonylphenyl) 3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate with MolForge

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Related Compounds

(4-bromophenyl) 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 2919069
(4-methoxycarbonylphenyl) 3-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124719815
(3,4-dimethylphenyl) 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 3399513
[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-methoxybenzoate
CID 11882197
[3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzoate
CID 11881592
naphthalen-2-yl 3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 18153897
(2-methoxyphenyl) 3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98335737
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98269717
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98269718
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 28630474
phenyl 2-[3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxybenzoate
CID 6595655
phenyl 2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoyl]oxybenzoate
CID 2924857

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
The IUPAC name of (4-methoxycarbonylphenyl) 3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate (CID 11903739) is (4-methoxycarbonylphenyl) 3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
The canonical SMILES for (4-methoxycarbonylphenyl) 3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is COC(=O)c1ccc(OC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
The InChIKey is MQCUUIIDBFEFDI-VZJWBNGJSA-N. The full InChI is InChI=1S/C24H21NO6/c1-30-23(28)13-7-9-18(10-8-13)31-24(29)16-3-2-4-17(12-16)25-21(26)19-14-5-6-15(11-14)20(19)22(25)27/h2-4,7-10,12,14-15,19-20H,5-6,11H2,1H3/t14-,15+,19-,20-/m0/s1.
What are the key properties of (4-methoxycarbonylphenyl) 3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
(4-methoxycarbonylphenyl) 3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate has a molecular weight of 419.43 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is sourced from PubChem (CID 11903739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).