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

C22H27NO4 — CID 98234325

IUPAC[4-(2-methylbutan-2-yl)phenyl] 2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
SMILESCCC(C)(C)c1ccc(OC(=O)CN2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1
InChIInChI=1S/C22H27NO4/c1-4-22(2,3)15-7-9-16(10-8-15)27-17(24)12-23-20(25)18-13-5-6-14(11-13)19(18)21(23)26/h7-10,13-14,18-19H,4-6,11-12H2,1-3H3/t13-,14-,18+,19+/m0/s1
InChIKeyABBRWYMDBINZAO-YXUGBTPSSA-N
MW369.46 g/mol
LogP3.31
Rot. Bonds5

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

[4-(2-methylbutan-2-yl)phenyl] 2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate (PubChem CID 98234325) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is [4-(2-methylbutan-2-yl)phenyl] 2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate.

Molecular Properties

Compound Name[4-(2-methylbutan-2-yl)phenyl] 2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
PubChem CID98234325
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name[4-(2-methylbutan-2-yl)phenyl] 2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
SMILESCCC(C)(C)c1ccc(OC(=O)CN2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1
InChIInChI=1S/C22H27NO4/c1-4-22(2,3)15-7-9-16(10-8-15)27-17(24)12-23-20(25)18-13-5-6-14(11-13)19(18)21(23)26/h7-10,13-14,18-19H,4-6,11-12H2,1-3H3/t13-,14-,18+,19+/m0/s1
InChIKeyABBRWYMDBINZAO-YXUGBTPSSA-N
XLogP3.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-methylbutan-2-yl)phenyl] 2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
CID 124721032
[4-(2-methylbutan-2-yl)phenyl] 2-[(1S,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
CID 23197943
(4-methoxyphenyl) 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 6593859
[4-(2-methylbutan-2-yl)phenyl] 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate
CID 41039218
(2,3-dimethylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate
CID 2937126
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 6566944
2-[(1R,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide
CID 100808330
2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide
CID 98106878
2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide
CID 98106879
[4-[2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate
CID 19645646
[4-(2-methylbutan-2-yl)phenyl] 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 3909571
[4-(2-methylbutan-2-yl)phenyl] 4-(2,5-dioxoimidazolidin-1-yl)butanoate
CID 78894801

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylbutan-2-yl)phenyl] 2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate?
The IUPAC name of [4-(2-methylbutan-2-yl)phenyl] 2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate (CID 98234325) is [4-(2-methylbutan-2-yl)phenyl] 2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate.
What is the SMILES notation for [4-(2-methylbutan-2-yl)phenyl] 2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate?
The canonical SMILES for [4-(2-methylbutan-2-yl)phenyl] 2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate is CCC(C)(C)c1ccc(OC(=O)CN2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1.
What is the InChIKey of [4-(2-methylbutan-2-yl)phenyl] 2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate?
The InChIKey is ABBRWYMDBINZAO-YXUGBTPSSA-N. The full InChI is InChI=1S/C22H27NO4/c1-4-22(2,3)15-7-9-16(10-8-15)27-17(24)12-23-20(25)18-13-5-6-14(11-13)19(18)21(23)26/h7-10,13-14,18-19H,4-6,11-12H2,1-3H3/t13-,14-,18+,19+/m0/s1.
What are the key properties of [4-(2-methylbutan-2-yl)phenyl] 2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate?
[4-(2-methylbutan-2-yl)phenyl] 2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate has a molecular weight of 369.46 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylbutan-2-yl)phenyl] 2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate is sourced from PubChem (CID 98234325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).