(2-chlorophenyl) 3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate

C22H18ClNO4 — CID 124774014

IUPAC(2-chlorophenyl) 3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
SMILESO=C(Oc1ccccc1Cl)c1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1
InChIInChI=1S/C22H18ClNO4/c23-16-6-1-2-7-17(16)28-22(27)14-4-3-5-15(11-14)24-20(25)18-12-8-9-13(10-12)19(18)21(24)26/h1-7,11-13,18-19H,8-10H2/t12-,13-,18+,19+/m0/s1
InChIKeyUPCDSOHWWAXNSZ-MBZVMHRFSA-N
MW395.84 g/mol
LogP4.09
Rot. Bonds3

About (2-chlorophenyl) 3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate

(2-chlorophenyl) 3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate (PubChem CID 124774014) has the molecular formula C22H18ClNO4 and a molecular weight of 395.84 g/mol. Its IUPAC name is (2-chlorophenyl) 3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate.

Molecular Properties

Compound Name(2-chlorophenyl) 3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
PubChem CID124774014
Molecular FormulaC22H18ClNO4
Molecular Weight395.84 g/mol
Exact Mass395.09
IUPAC Name(2-chlorophenyl) 3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
SMILESO=C(Oc1ccccc1Cl)c1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1
InChIInChI=1S/C22H18ClNO4/c23-16-6-1-2-7-17(16)28-22(27)14-4-3-5-15(11-14)24-20(25)18-12-8-9-13(10-12)19(18)21(24)26/h1-7,11-13,18-19H,8-10H2/t12-,13-,18+,19+/m0/s1
InChIKeyUPCDSOHWWAXNSZ-MBZVMHRFSA-N
XLogP4.09
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.84
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-chlorophenyl) 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11903736
(2-methoxyphenyl) 3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98335737
(2-phenylphenyl) 3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 124715543
(2-acetylphenyl) 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 2939057
(2,3-dimethylphenyl) 3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 124712371
phenyl 2-[3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxybenzoate
CID 6595655
phenyl 2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoyl]oxybenzoate
CID 2924857
[3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzoate
CID 11881592
naphthalen-2-yl 3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 18153897
[3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-chlorobenzoate
CID 98134755
(4-bromophenyl) 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 2919069
(4-methoxycarbonylphenyl) 3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11903739

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) 3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
The IUPAC name of (2-chlorophenyl) 3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate (CID 124774014) is (2-chlorophenyl) 3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate.
What is the SMILES notation for (2-chlorophenyl) 3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
The canonical SMILES for (2-chlorophenyl) 3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is O=C(Oc1ccccc1Cl)c1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1.
What is the InChIKey of (2-chlorophenyl) 3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
The InChIKey is UPCDSOHWWAXNSZ-MBZVMHRFSA-N. The full InChI is InChI=1S/C22H18ClNO4/c23-16-6-1-2-7-17(16)28-22(27)14-4-3-5-15(11-14)24-20(25)18-12-8-9-13(10-12)19(18)21(24)26/h1-7,11-13,18-19H,8-10H2/t12-,13-,18+,19+/m0/s1.
What are the key properties of (2-chlorophenyl) 3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
(2-chlorophenyl) 3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate has a molecular weight of 395.84 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) 3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is sourced from PubChem (CID 124774014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).