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

C26H31NO4 — CID 7275763

IUPAC(4-tert-butylphenyl) 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate
SMILESCC(C)(C)c1ccc(OC(=O)C2CCC(N3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C=C[C@H]4C3)CC2)cc1
InChIInChI=1S/C26H31NO4/c1-26(2,3)18-8-12-20(13-9-18)31-25(30)15-6-10-19(11-7-15)27-23(28)21-16-4-5-17(14-16)22(21)24(27)29/h4-5,8-9,12-13,15-17,19,21-22H,6-7,10-11,14H2,1-3H3/t15?,16-,17+,19?,21-,22+
InChIKeyWIYZFJJAKMXULI-IVXUHHQUSA-N
MW421.54 g/mol
LogP4.26
Rot. Bonds3

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

(4-tert-butylphenyl) 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate (PubChem CID 7275763) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is (4-tert-butylphenyl) 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-tert-butylphenyl) 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate
PubChem CID7275763
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name(4-tert-butylphenyl) 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate
SMILESCC(C)(C)c1ccc(OC(=O)C2CCC(N3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C=C[C@H]4C3)CC2)cc1
InChIInChI=1S/C26H31NO4/c1-26(2,3)18-8-12-20(13-9-18)31-25(30)15-6-10-19(11-7-15)27-23(28)21-16-4-5-17(14-16)22(21)24(27)29/h4-5,8-9,12-13,15-17,19,21-22H,6-7,10-11,14H2,1-3H3/t15?,16-,17+,19?,21-,22+
InChIKeyWIYZFJJAKMXULI-IVXUHHQUSA-N
XLogP4.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate?
The IUPAC name of (4-tert-butylphenyl) 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate (CID 7275763) is (4-tert-butylphenyl) 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for (4-tert-butylphenyl) 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate?
The canonical SMILES for (4-tert-butylphenyl) 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate is CC(C)(C)c1ccc(OC(=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) 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate?
The InChIKey is WIYZFJJAKMXULI-IVXUHHQUSA-N. The full InChI is InChI=1S/C26H31NO4/c1-26(2,3)18-8-12-20(13-9-18)31-25(30)15-6-10-19(11-7-15)27-23(28)21-16-4-5-17(14-16)22(21)24(27)29/h4-5,8-9,12-13,15-17,19,21-22H,6-7,10-11,14H2,1-3H3/t15?,16-,17+,19?,21-,22+.
What are the key properties of (4-tert-butylphenyl) 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate?
(4-tert-butylphenyl) 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 7275763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).