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

C22H18ClNO4 — CID 98134755

IUPAC[3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-chlorobenzoate
SMILESO=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1)c1ccccc1Cl
InChIInChI=1S/C22H18ClNO4/c23-17-7-2-1-6-16(17)22(27)28-15-5-3-4-14(11-15)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
InChIKeyQLTXQCHGRKIVHF-BIPCEHGGSA-N
MW395.84 g/mol
LogP4.09
Rot. Bonds3

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

[3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-chlorobenzoate (PubChem CID 98134755) has the molecular formula C22H18ClNO4 and a molecular weight of 395.84 g/mol. Its IUPAC name is [3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-chlorobenzoate
PubChem CID98134755
Molecular FormulaC22H18ClNO4
Molecular Weight395.84 g/mol
Exact Mass395.09
IUPAC Name[3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-chlorobenzoate
SMILESO=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1)c1ccccc1Cl
InChIInChI=1S/C22H18ClNO4/c23-17-7-2-1-6-16(17)22(27)28-15-5-3-4-14(11-15)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
InChIKeyQLTXQCHGRKIVHF-BIPCEHGGSA-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

[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-chlorobenzoate
CID 11882192
[3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzoate
CID 11881592
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-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] acetate
CID 11881589
(2-chlorophenyl) 3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 124774014
(2-chlorophenyl) 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11903736
[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-methoxybenzoate
CID 11882197
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-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2,4-dichlorobenzoate
CID 5198646
(4-chlorophenyl) 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98279004
[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-methylbenzoate
CID 6595699

Frequently Asked Questions

What is the IUPAC name of [3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-chlorobenzoate?
The IUPAC name of [3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-chlorobenzoate (CID 98134755) is [3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-chlorobenzoate is O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1)c1ccccc1Cl.
What is the InChIKey of [3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-chlorobenzoate?
The InChIKey is QLTXQCHGRKIVHF-BIPCEHGGSA-N. The full InChI is InChI=1S/C22H18ClNO4/c23-17-7-2-1-6-16(17)22(27)28-15-5-3-4-14(11-15)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 [3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-chlorobenzoate?
[3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-chlorobenzoate 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 [3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 98134755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).