(4-chloro-3-methylphenyl) 2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate

C20H18ClNO4 — CID 98279411

IUPAC(4-chloro-3-methylphenyl) 2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
SMILESCc1cc(OC(=O)CN2C(=O)[C@@H]3[C@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)ccc1Cl
InChIInChI=1S/C20H18ClNO4/c1-9-6-10(2-5-15(9)21)26-16(23)8-22-19(24)17-11-3-4-12(14-7-13(11)14)18(17)20(22)25/h2-6,11-14,17-18H,7-8H2,1H3/t11-,12+,13-,14-,17+,18-/m1/s1
InChIKeyGAQNXHHQPKBXGR-HWAOXGGSSA-N
MW371.82 g/mol
LogP2.61
Rot. Bonds3

About (4-chloro-3-methylphenyl) 2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate

(4-chloro-3-methylphenyl) 2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate (PubChem CID 98279411) has the molecular formula C20H18ClNO4 and a molecular weight of 371.82 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl) 2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl) 2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
PubChem CID98279411
Molecular FormulaC20H18ClNO4
Molecular Weight371.82 g/mol
Exact Mass371.09
IUPAC Name(4-chloro-3-methylphenyl) 2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
SMILESCc1cc(OC(=O)CN2C(=O)[C@@H]3[C@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)ccc1Cl
InChIInChI=1S/C20H18ClNO4/c1-9-6-10(2-5-15(9)21)26-16(23)8-22-19(24)17-11-3-4-12(14-7-13(11)14)18(17)20(22)25/h2-6,11-14,17-18H,7-8H2,1H3/t11-,12+,13-,14-,17+,18-/m1/s1
InChIKeyGAQNXHHQPKBXGR-HWAOXGGSSA-N
XLogP2.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 52.61
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'}

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Related Compounds

(4-chloro-3-methylphenyl) 2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
CID 98278225
(3,4-dimethylphenyl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate
CID 3333203
phenyl 2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
CID 124536613
methyl 4-[2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetyl]oxybenzoate
CID 124715640
(5-methyl-2-oxochromen-7-yl) 2-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
CID 98151021
[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-(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-chloro-3-methylphenyl) 3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124717494
methyl 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate
CID 2925250
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
CID 124712359
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate
CID 3342851
(2-acetylphenyl) 2-[(1R,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
CID 100807424

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl) 2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate?
The IUPAC name of (4-chloro-3-methylphenyl) 2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate (CID 98279411) is (4-chloro-3-methylphenyl) 2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate.
What is the SMILES notation for (4-chloro-3-methylphenyl) 2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate?
The canonical SMILES for (4-chloro-3-methylphenyl) 2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate is Cc1cc(OC(=O)CN2C(=O)[C@@H]3[C@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)ccc1Cl.
What is the InChIKey of (4-chloro-3-methylphenyl) 2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate?
The InChIKey is GAQNXHHQPKBXGR-HWAOXGGSSA-N. The full InChI is InChI=1S/C20H18ClNO4/c1-9-6-10(2-5-15(9)21)26-16(23)8-22-19(24)17-11-3-4-12(14-7-13(11)14)18(17)20(22)25/h2-6,11-14,17-18H,7-8H2,1H3/t11-,12+,13-,14-,17+,18-/m1/s1.
What are the key properties of (4-chloro-3-methylphenyl) 2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate?
(4-chloro-3-methylphenyl) 2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate has a molecular weight of 371.82 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylphenyl) 2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate is sourced from PubChem (CID 98279411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).