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

C22H22ClNO4 — CID 98278968

IUPAC(4-chlorophenyl) 4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)C1CCC(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)CC1
InChIInChI=1S/C22H22ClNO4/c23-15-5-9-17(10-6-15)28-22(27)12-3-7-16(8-4-12)24-20(25)18-13-1-2-14(11-13)19(18)21(24)26/h1-2,5-6,9-10,12-14,16,18-19H,3-4,7-8,11H2/t12?,13-,14-,16?,18-,19+/m0/s1
InChIKeyDRFFJAFFOMLLGK-ACXAXXDSSA-N
MW399.87 g/mol
LogP3.61
Rot. Bonds3

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

(4-chlorophenyl) 4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate (PubChem CID 98278968) has the molecular formula C22H22ClNO4 and a molecular weight of 399.87 g/mol. Its IUPAC name is (4-chlorophenyl) 4-[(1R,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-chlorophenyl) 4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate
PubChem CID98278968
Molecular FormulaC22H22ClNO4
Molecular Weight399.87 g/mol
Exact Mass399.12
IUPAC Name(4-chlorophenyl) 4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)C1CCC(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)CC1
InChIInChI=1S/C22H22ClNO4/c23-15-5-9-17(10-6-15)28-22(27)12-3-7-16(8-4-12)24-20(25)18-13-1-2-14(11-13)19(18)21(24)26/h1-2,5-6,9-10,12-14,16,18-19H,3-4,7-8,11H2/t12?,13-,14-,16?,18-,19+/m0/s1
InChIKeyDRFFJAFFOMLLGK-ACXAXXDSSA-N
XLogP3.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 53.61
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'}

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

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Related Compounds

(4-bromophenyl) 4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate
CID 40931882
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate
CID 6551405
(2,4-dichlorophenyl) 4-[(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]cyclohexane-1-carboxylate
CID 98279242
(4-chlorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate
CID 71395234
[2-(4-chlorophenyl)-2-oxoethyl] 4-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexane-1-carboxylate
CID 124723151
[2-(4-fluorophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate
CID 98185498
(1R,2S,6R,7R)-4-cycloheptyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98310907
(1R,2R,6R,7R)-4-cycloheptyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124784947
(1R,2S,6S,7S)-4-cyclododecyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 26975003
(4-chlorophenyl) cycloprop-2-ene-1-carboxylate
CID 175603211
(4-chlorophenyl) 1,1-dioxothiolane-3-carboxylate
CID 16566374
[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] acetate
CID 6543113

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 4-[(1R,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-chlorophenyl) 4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate (CID 98278968) is (4-chlorophenyl) 4-[(1R,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-chlorophenyl) 4-[(1R,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-chlorophenyl) 4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate is O=C(Oc1ccc(Cl)cc1)C1CCC(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)CC1.
What is the InChIKey of (4-chlorophenyl) 4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate?
The InChIKey is DRFFJAFFOMLLGK-ACXAXXDSSA-N. The full InChI is InChI=1S/C22H22ClNO4/c23-15-5-9-17(10-6-15)28-22(27)12-3-7-16(8-4-12)24-20(25)18-13-1-2-14(11-13)19(18)21(24)26/h1-2,5-6,9-10,12-14,16,18-19H,3-4,7-8,11H2/t12?,13-,14-,16?,18-,19+/m0/s1.
What are the key properties of (4-chlorophenyl) 4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate?
(4-chlorophenyl) 4-[(1R,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 399.87 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 4-[(1R,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 98278968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).