[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate

C21H20N2O5 — CID 8601021

IUPAC[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
SMILESC[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)C(=O)N(C)C
InChIInChI=1S/C21H20N2O5/c1-13(18(24)22(2)3)28-21(27)15-9-10-16-17(11-15)20(26)23(19(16)25)12-14-7-5-4-6-8-14/h4-11,13H,12H2,1-3H3/t13-/m1/s1
InChIKeyVBFRWFFJTRNOLG-CYBMUJFWSA-N
MW380.40 g/mol
LogP2.12
Rot. Bonds5

About [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate

[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 8601021) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID8601021
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
SMILESC[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)C(=O)N(C)C
InChIInChI=1S/C21H20N2O5/c1-13(18(24)22(2)3)28-21(27)15-9-10-16-17(11-15)20(26)23(19(16)25)12-14-7-5-4-6-8-14/h4-11,13H,12H2,1-3H3/t13-/m1/s1
InChIKeyVBFRWFFJTRNOLG-CYBMUJFWSA-N
XLogP2.12
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 43018408
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 7738693
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 8601006
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 8601002
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 46623785
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 42985128
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 55422166
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 55422215
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 55422192
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
(1,3-dioxoisoindol-2-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 4020226
[(2R)-1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 51931560

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate (CID 8601021) is [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate is C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)C(=O)N(C)C.
What is the InChIKey of [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is VBFRWFFJTRNOLG-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-13(18(24)22(2)3)28-21(27)15-9-10-16-17(11-15)20(26)23(19(16)25)12-14-7-5-4-6-8-14/h4-11,13H,12H2,1-3H3/t13-/m1/s1.
What are the key properties of [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 8601021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).