[2-(butan-2-ylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate

C21H20N2O5 — CID 18074325

IUPAC[2-(butan-2-ylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCCC(C)NC(=O)COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H20N2O5/c1-3-13(2)22-18(24)12-28-21(27)14-8-10-15(11-9-14)23-19(25)16-6-4-5-7-17(16)20(23)26/h4-11,13H,3,12H2,1-2H3,(H,22,24)
InChIKeySORJVYKSWABPSY-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.56
Rot. Bonds6

About [2-(butan-2-ylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate

[2-(butan-2-ylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 18074325) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is [2-(butan-2-ylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name[2-(butan-2-ylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID18074325
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name[2-(butan-2-ylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCCC(C)NC(=O)COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H20N2O5/c1-3-13(2)22-18(24)12-28-21(27)14-8-10-15(11-9-14)23-19(25)16-6-4-5-7-17(16)20(23)26/h4-11,13H,3,12H2,1-2H3,(H,22,24)
InChIKeySORJVYKSWABPSY-UHFFFAOYSA-N
XLogP2.56
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593276
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2619857
4-O-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296484
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 7550596
(2-benzamido-2-oxoethyl) 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 42969272
[2-(4-ethylphenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 1332079
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 2447871
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 4802391
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-pyrrol-1-ylbenzoate
CID 40556660
[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 55523378
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 7949759
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 7949758

Frequently Asked Questions

What is the IUPAC name of [2-(butan-2-ylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of [2-(butan-2-ylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate (CID 18074325) is [2-(butan-2-ylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for [2-(butan-2-ylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for [2-(butan-2-ylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate is CCC(C)NC(=O)COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of [2-(butan-2-ylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is SORJVYKSWABPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-3-13(2)22-18(24)12-28-21(27)14-8-10-15(11-9-14)23-19(25)16-6-4-5-7-17(16)20(23)26/h4-11,13H,3,12H2,1-2H3,(H,22,24).
What are the key properties of [2-(butan-2-ylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
[2-(butan-2-ylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 380.40 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butan-2-ylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 18074325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).