[3-[di(propan-2-yl)amino]-2,3-dioxopropyl] benzoate

C16H21NO4 — CID 11460514

IUPAC[3-[di(propan-2-yl)amino]-2,3-dioxopropyl] benzoate
SMILESCC(C)N(C(=O)C(=O)COC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C16H21NO4/c1-11(2)17(12(3)4)15(19)14(18)10-21-16(20)13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3
InChIKeyNQYUSMQGOWREMI-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.06
Rot. Bonds6

About [3-[di(propan-2-yl)amino]-2,3-dioxopropyl] benzoate

[3-[di(propan-2-yl)amino]-2,3-dioxopropyl] benzoate (PubChem CID 11460514) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is [3-[di(propan-2-yl)amino]-2,3-dioxopropyl] benzoate.

Molecular Properties

Compound Name[3-[di(propan-2-yl)amino]-2,3-dioxopropyl] benzoate
PubChem CID11460514
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name[3-[di(propan-2-yl)amino]-2,3-dioxopropyl] benzoate
SMILESCC(C)N(C(=O)C(=O)COC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C16H21NO4/c1-11(2)17(12(3)4)15(19)14(18)10-21-16(20)13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3
InChIKeyNQYUSMQGOWREMI-UHFFFAOYSA-N
XLogP2.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[di(propan-2-yl)amino]-2,3-dioxopropyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Butanol, 3-(dimethylamino)-, 1-benzoate, hydrochloride (1:1)
CID 25158927
[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl] 4-methylbenzoate
CID 4383633
Benzyl 5-oxo-4-(2-oxo-2-phenacyloxyethyl)-1,3-oxazolidine-3-carboxylate
CID 652362
Benzoic acid diethylcarbamoylmethyl ester
CID 14033050
Benzoic acid dipropylcarbamoylmethyl ester
CID 14033051
Benzoic acid dibutylcarbamoylmethyl ester
CID 14033053
2-[Bis(2-hydroxyethyl)amino]-2-oxoethyl benzoate
CID 14033064
1-Pyrrolidineacetic acid, 4-(benzoyloxy)-2-oxo-, ethyl ester, (+-)-
CID 13202147
Benzoic acid diallylcarbamoylmethyl ester
CID 14033041
[2-[2-Hydroxyethyl(methyl)amino]-2-oxoethyl] benzoate
CID 14033042
2-[(2-Ethoxy-2-oxoethyl)(methyl)amino]-2-oxoethyl benzoate
CID 14033044
N-[(Benzoyloxy)acetyl]-N-methylglycine
CID 14033045

Frequently Asked Questions

What is the IUPAC name of [3-[di(propan-2-yl)amino]-2,3-dioxopropyl] benzoate?
The IUPAC name of [3-[di(propan-2-yl)amino]-2,3-dioxopropyl] benzoate (CID 11460514) is [3-[di(propan-2-yl)amino]-2,3-dioxopropyl] benzoate.
What is the SMILES notation for [3-[di(propan-2-yl)amino]-2,3-dioxopropyl] benzoate?
The canonical SMILES for [3-[di(propan-2-yl)amino]-2,3-dioxopropyl] benzoate is CC(C)N(C(=O)C(=O)COC(=O)c1ccccc1)C(C)C.
What is the InChIKey of [3-[di(propan-2-yl)amino]-2,3-dioxopropyl] benzoate?
The InChIKey is NQYUSMQGOWREMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11(2)17(12(3)4)15(19)14(18)10-21-16(20)13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3.
What are the key properties of [3-[di(propan-2-yl)amino]-2,3-dioxopropyl] benzoate?
[3-[di(propan-2-yl)amino]-2,3-dioxopropyl] benzoate has a molecular weight of 291.35 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[di(propan-2-yl)amino]-2,3-dioxopropyl] benzoate is sourced from PubChem (CID 11460514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).