(4-tert-butylphenyl)methyl 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate

C27H27NO4 — CID 98105230

IUPAC(4-tert-butylphenyl)methyl 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
SMILESCC(C)(C)c1ccc(COC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)cc1
InChIInChI=1S/C27H27NO4/c1-27(2,3)20-10-4-16(5-11-20)15-32-26(31)17-8-12-21(13-9-17)28-24(29)22-18-6-7-19(14-18)23(22)25(28)30/h4-13,18-19,22-23H,14-15H2,1-3H3/t18-,19-,22-,23-/m0/s1
InChIKeyDMDBBDWBDWNMJW-ZZTDLJEGSA-N
MW429.52 g/mol
LogP4.65
Rot. Bonds4

About (4-tert-butylphenyl)methyl 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate

(4-tert-butylphenyl)methyl 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate (PubChem CID 98105230) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
PubChem CID98105230
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Name(4-tert-butylphenyl)methyl 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
SMILESCC(C)(C)c1ccc(COC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)cc1
InChIInChI=1S/C27H27NO4/c1-27(2,3)20-10-4-16(5-11-20)15-32-26(31)17-8-12-21(13-9-17)28-24(29)22-18-6-7-19(14-18)23(22)25(28)30/h4-13,18-19,22-23H,14-15H2,1-3H3/t18-,19-,22-,23-/m0/s1
InChIKeyDMDBBDWBDWNMJW-ZZTDLJEGSA-N
XLogP4.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butylphenyl)methyl 4-[(1S,2R,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 27234798
(3,3-dimethyl-2-oxobutyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 4271692
methyl 4-[[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate
CID 98105283
butyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 2907659
methyl 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 6542389
[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
furan-2-ylmethyl 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 7098385
[(Z)-3-chlorobut-2-enyl] 4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98131257
3-chlorobut-2-enyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 2908281
[(Z)-3-chlorobut-2-enyl] 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 6571986
[4-(2-phenylpropan-2-yl)phenyl] 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98320500
(4-bromophenyl)methyl 4-[(1R,2R,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98213448

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
The IUPAC name of (4-tert-butylphenyl)methyl 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate (CID 98105230) is (4-tert-butylphenyl)methyl 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate.
What is the SMILES notation for (4-tert-butylphenyl)methyl 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
The canonical SMILES for (4-tert-butylphenyl)methyl 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate is CC(C)(C)c1ccc(COC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)cc1.
What is the InChIKey of (4-tert-butylphenyl)methyl 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
The InChIKey is DMDBBDWBDWNMJW-ZZTDLJEGSA-N. The full InChI is InChI=1S/C27H27NO4/c1-27(2,3)20-10-4-16(5-11-20)15-32-26(31)17-8-12-21(13-9-17)28-24(29)22-18-6-7-19(14-18)23(22)25(28)30/h4-13,18-19,22-23H,14-15H2,1-3H3/t18-,19-,22-,23-/m0/s1.
What are the key properties of (4-tert-butylphenyl)methyl 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
(4-tert-butylphenyl)methyl 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate has a molecular weight of 429.52 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate is sourced from PubChem (CID 98105230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).