benzyl 2-(2,3-dioxo-5,6-dihydro-4H-1-benzazocin-1-yl)acetate

C20H19NO4 — CID 13499444

IUPACbenzyl 2-(2,3-dioxo-5,6-dihydro-4H-1-benzazocin-1-yl)acetate
SMILESO=C(CN1C(=O)C(=O)CCCc2ccccc21)OCc1ccccc1
InChIInChI=1S/C20H19NO4/c22-18-12-6-10-16-9-4-5-11-17(16)21(20(18)24)13-19(23)25-14-15-7-2-1-3-8-15/h1-5,7-9,11H,6,10,12-14H2
InChIKeyGEQOYSVTLDDDPW-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.67
Rot. Bonds4

About benzyl 2-(2,3-dioxo-5,6-dihydro-4H-1-benzazocin-1-yl)acetate

benzyl 2-(2,3-dioxo-5,6-dihydro-4H-1-benzazocin-1-yl)acetate (PubChem CID 13499444) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is benzyl 2-(2,3-dioxo-5,6-dihydro-4H-1-benzazocin-1-yl)acetate.

Molecular Properties

Compound Namebenzyl 2-(2,3-dioxo-5,6-dihydro-4H-1-benzazocin-1-yl)acetate
PubChem CID13499444
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Namebenzyl 2-(2,3-dioxo-5,6-dihydro-4H-1-benzazocin-1-yl)acetate
SMILESO=C(CN1C(=O)C(=O)CCCc2ccccc21)OCc1ccccc1
InChIInChI=1S/C20H19NO4/c22-18-12-6-10-16-9-4-5-11-17(16)21(20(18)24)13-19(23)25-14-15-7-2-1-3-8-15/h1-5,7-9,11H,6,10,12-14H2
InChIKeyGEQOYSVTLDDDPW-UHFFFAOYSA-N
XLogP2.67
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[3-amino-2-oxo-1-(2-oxo-2-phenylmethoxyethyl)-4,5-dihydro-1-benzazepin-3-yl]acetate
CID 70107223
benzyl 2-(azetidin-1-yl)acetate
CID 140980014
ethyl 2-(3-amino-2-oxo-4,5,6,7-tetrahydro-3H-1-benzazonin-1-yl)acetate
CID 13338733
benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
CID 101385594
benzyl 2-[4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrazol-1-yl]acetate
CID 172877635
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2453740
benzyl 2-(3,4-dihydro-2H-quinolin-1-yl)propanoate
CID 139697216
benzyl 2-(2,4-dioxo-5-phenyl-1,3,5-benzotriazepin-1-yl)acetate
CID 102579726
2-(3,4-dihydro-2H-quinolin-1-yl)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 71925864
benzyl 2-(5,6-dimethoxy-2-oxo-3H-indol-1-yl)acetate
CID 54289473
ethyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetate
CID 13338741
(4-phenylphenyl)methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 16603246

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2,3-dioxo-5,6-dihydro-4H-1-benzazocin-1-yl)acetate?
The IUPAC name of benzyl 2-(2,3-dioxo-5,6-dihydro-4H-1-benzazocin-1-yl)acetate (CID 13499444) is benzyl 2-(2,3-dioxo-5,6-dihydro-4H-1-benzazocin-1-yl)acetate.
What is the SMILES notation for benzyl 2-(2,3-dioxo-5,6-dihydro-4H-1-benzazocin-1-yl)acetate?
The canonical SMILES for benzyl 2-(2,3-dioxo-5,6-dihydro-4H-1-benzazocin-1-yl)acetate is O=C(CN1C(=O)C(=O)CCCc2ccccc21)OCc1ccccc1.
What is the InChIKey of benzyl 2-(2,3-dioxo-5,6-dihydro-4H-1-benzazocin-1-yl)acetate?
The InChIKey is GEQOYSVTLDDDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c22-18-12-6-10-16-9-4-5-11-17(16)21(20(18)24)13-19(23)25-14-15-7-2-1-3-8-15/h1-5,7-9,11H,6,10,12-14H2.
What are the key properties of benzyl 2-(2,3-dioxo-5,6-dihydro-4H-1-benzazocin-1-yl)acetate?
benzyl 2-(2,3-dioxo-5,6-dihydro-4H-1-benzazocin-1-yl)acetate has a molecular weight of 337.38 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2,3-dioxo-5,6-dihydro-4H-1-benzazocin-1-yl)acetate is sourced from PubChem (CID 13499444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).