[(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

C20H18ClNO4 — CID 6571986

IUPAC[(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
SMILESC/C(Cl)=C/COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C2)cc1
InChIInChI=1S/C20H18ClNO4/c1-11(21)8-9-26-20(25)12-4-6-15(7-5-12)22-18(23)16-13-2-3-14(10-13)17(16)19(22)24/h2-8,13-14,16-17H,9-10H2,1H3/b11-8-/t13-,14+,16-,17-/m0/s1
InChIKeyANJAMMGMHVCMRI-GTHIIEDUSA-N
MW371.82 g/mol
LogP3.30
Rot. Bonds4

About [(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

[(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 (PubChem CID 6571986) has the molecular formula C20H18ClNO4 and a molecular weight of 371.82 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID6571986
Molecular FormulaC20H18ClNO4
Molecular Weight371.82 g/mol
Exact Mass371.09
IUPAC Name[(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
SMILESC/C(Cl)=C/COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C2)cc1
InChIInChI=1S/C20H18ClNO4/c1-11(21)8-9-26-20(25)12-4-6-15(7-5-12)22-18(23)16-13-2-3-14(10-13)17(16)19(22)24/h2-8,13-14,16-17H,9-10H2,1H3/b11-8-/t13-,14+,16-,17-/m0/s1
InChIKeyANJAMMGMHVCMRI-GTHIIEDUSA-N
XLogP3.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.30
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

[(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
(3,3-dimethyl-2-oxobutyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 4271692
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-(4-acetylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3094949
(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
[2-(4-bromophenyl)-2-oxoethyl] 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 23306476
[2-(4-bromophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98167100
4-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 91653718
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
4-[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 91653720

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/C(Cl)=C/COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C2)cc1.
What is the InChIKey of [(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?
The InChIKey is ANJAMMGMHVCMRI-GTHIIEDUSA-N. The full InChI is InChI=1S/C20H18ClNO4/c1-11(21)8-9-26-20(25)12-4-6-15(7-5-12)22-18(23)16-13-2-3-14(10-13)17(16)19(22)24/h2-8,13-14,16-17H,9-10H2,1H3/b11-8-/t13-,14+,16-,17-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 371.82 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 6571986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).