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

C23H21NO4 — CID 6595699

IUPAC[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1
InChIInChI=1S/C23H21NO4/c1-13-4-2-3-5-18(13)23(27)28-17-10-8-16(9-11-17)24-21(25)19-14-6-7-15(12-14)20(19)22(24)26/h2-5,8-11,14-15,19-20H,6-7,12H2,1H3/t14-,15-,19-,20-/m0/s1
InChIKeyJGEVFHKYGQZFOV-SLUIBLPYSA-N
MW375.42 g/mol
LogP3.75
Rot. Bonds3

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

[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-methylbenzoate (PubChem CID 6595699) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is [4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-methylbenzoate.

Molecular Properties

Compound Name[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-methylbenzoate
PubChem CID6595699
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1
InChIInChI=1S/C23H21NO4/c1-13-4-2-3-5-18(13)23(27)28-17-10-8-16(9-11-17)24-21(25)19-14-6-7-15(12-14)20(19)22(24)26/h2-5,8-11,14-15,19-20H,6-7,12H2,1H3/t14-,15-,19-,20-/m0/s1
InChIKeyJGEVFHKYGQZFOV-SLUIBLPYSA-N
XLogP3.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.75
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

(3aR,4S,7R,7aS)-2-(4-((E)-3-(4-methoxyphenyl)acryloyl)phenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione (7a)
CID 126842602
(3aR,4S,7R,7aS)-2-(4-((E)-3-(3-methoxyphenyl)acryloyl)phenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione (7b)
CID 126842603
4-(2,5-Dioxo-1-pyrrolidinyl)-3-methylphenyl 4-methylbenzoate
CID 972479
4-(2,5-Dioxopyrrolidin-1-yl)-3-methylphenyl 3-methoxybenzoate
CID 972962
2-[2-(2-oxo-2-phenylethoxy)phenyl]-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 3705698
[4-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 2-methylprop-2-enoate
CID 16410432
Phenyl 3-(2,5-dioxo-1-pyrrolidinyl)benzoate
CID 873004
2-(5-methyl-1,3-dioxooctahydro-2H-isoindol-2-yl)phenyl 4-methylbenzoate
CID 4356112
2-(1,3-dioxooctahydro-2H-isoindol-2-yl)phenyl benzoate
CID 4694793
[4-[(E,3E)-3-(3-oxo-2-phenylisoindol-1-ylidene)hex-1-enyl]phenyl] acetate
CID 44142275
4-(5,7-dioxo-5,7-dihydro-6H-dibenzo[c,e]azepin-6-yl)phenyl acetate
CID 1120358
Propyl 1,3-dioxo-2-(4-phenoxyphenyl)-5-isoindolinecarboxylate
CID 1726514

Frequently Asked Questions

What is the IUPAC name of [4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-methylbenzoate?
The IUPAC name of [4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-methylbenzoate (CID 6595699) is [4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-methylbenzoate.
What is the SMILES notation for [4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-methylbenzoate?
The canonical SMILES for [4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-methylbenzoate is Cc1ccccc1C(=O)Oc1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1.
What is the InChIKey of [4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-methylbenzoate?
The InChIKey is JGEVFHKYGQZFOV-SLUIBLPYSA-N. The full InChI is InChI=1S/C23H21NO4/c1-13-4-2-3-5-18(13)23(27)28-17-10-8-16(9-11-17)24-21(25)19-14-6-7-15(12-14)20(19)22(24)26/h2-5,8-11,14-15,19-20H,6-7,12H2,1H3/t14-,15-,19-,20-/m0/s1.
What are the key properties of [4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-methylbenzoate?
[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-methylbenzoate has a molecular weight of 375.42 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-methylbenzoate is sourced from PubChem (CID 6595699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).