3-amino-3-ethylpyrrolidine-2,5-dione;benzyl 2-[(3-ethyl-2,5-dioxopyrrolidin-3-yl)-phenylmethoxycarbonylamino]acetate;bis(carbon dioxide)

C31H34N4O12 — CID 161314901

IUPAC3-amino-3-ethylpyrrolidine-2,5-dione;benzyl 2-[(3-ethyl-2,5-dioxopyrrolidin-3-yl)-phenylmethoxycarbonylamino]acetate;bis(carbon dioxide)
SMILESCCC1(N(CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)CC(=O)NC1=O.CCC1(N)CC(=O)NC1=O.O=C=O.O=C=O
InChIInChI=1S/C23H24N2O6.C6H10N2O2.2CO2/c1-2-23(13-19(26)24-21(23)28)25(22(29)31-16-18-11-7-4-8-12-18)14-20(27)30-15-17-9-5-3-6-10-17;1-2-6(7)3-4(9)8-5(6)10;2*2-1-3/h3-12H,2,13-16H2,1H3,(H,24,26,28);2-3,7H2,1H3,(H,8,9,10);;
InChIKeyVJJGEPOEUAIHKW-UHFFFAOYSA-N
MW654.63 g/mol
LogP0.54
Rot. Bonds9

About 3-amino-3-ethylpyrrolidine-2,5-dione;benzyl 2-[(3-ethyl-2,5-dioxopyrrolidin-3-yl)-phenylmethoxycarbonylamino]acetate;bis(carbon dioxide)

3-amino-3-ethylpyrrolidine-2,5-dione;benzyl 2-[(3-ethyl-2,5-dioxopyrrolidin-3-yl)-phenylmethoxycarbonylamino]acetate;bis(carbon dioxide) (PubChem CID 161314901) has the molecular formula C31H34N4O12 and a molecular weight of 654.63 g/mol. Its IUPAC name is 3-amino-3-ethylpyrrolidine-2,5-dione;benzyl 2-[(3-ethyl-2,5-dioxopyrrolidin-3-yl)-phenylmethoxycarbonylamino]acetate;bis(carbon dioxide).

Molecular Properties

Compound Name3-amino-3-ethylpyrrolidine-2,5-dione;benzyl 2-[(3-ethyl-2,5-dioxopyrrolidin-3-yl)-phenylmethoxycarbonylamino]acetate;bis(carbon dioxide)
PubChem CID161314901
Molecular FormulaC31H34N4O12
Molecular Weight654.63 g/mol
Exact Mass654.22
IUPAC Name3-amino-3-ethylpyrrolidine-2,5-dione;benzyl 2-[(3-ethyl-2,5-dioxopyrrolidin-3-yl)-phenylmethoxycarbonylamino]acetate;bis(carbon dioxide)
SMILESCCC1(N(CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)CC(=O)NC1=O.CCC1(N)CC(=O)NC1=O.O=C=O.O=C=O
InChIInChI=1S/C23H24N2O6.C6H10N2O2.2CO2/c1-2-23(13-19(26)24-21(23)28)25(22(29)31-16-18-11-7-4-8-12-18)14-20(27)30-15-17-9-5-3-6-10-17;1-2-6(7)3-4(9)8-5(6)10;2*2-1-3/h3-12H,2,13-16H2,1H3,(H,24,26,28);2-3,7H2,1H3,(H,8,9,10);;
InChIKeyVJJGEPOEUAIHKW-UHFFFAOYSA-N
XLogP0.54
TPSA242.48 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.63
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-2,5-dioxopyrrolidin-3-yl) propanoate;[2,5-dioxo-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pyrrolidin-3-yl] propanoate
CID 159304182
ethyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]acetate
CID 87488046
ethyl 2-[phenylmethoxycarbonyl-(prop-2-enylamino)amino]acetate
CID 101065288
2-[carboxymethyl-[2-[carboxymethyl-(2-oxo-2-phenylmethoxyethyl)amino]ethyl]amino]acetic acid
CID 22072677
benzyl propanoate;hydrochloride
CID 140986165
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl 2-aminoacetate
CID 122130027
benzyl butanoate isocyanate
CID 22617239
benzyl propanoate;3,4-dihydro-1H-quinolin-2-one
CID 70445748
benzyl N-benzyl-N-ethylcarbamate
CID 70968693
benzyl butanoate;propanoic acid
CID 175271849
(2-oxo-2-phenylmethoxyethyl)azanium
CID 3684791

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-ethylpyrrolidine-2,5-dione;benzyl 2-[(3-ethyl-2,5-dioxopyrrolidin-3-yl)-phenylmethoxycarbonylamino]acetate;bis(carbon dioxide)?
The IUPAC name of 3-amino-3-ethylpyrrolidine-2,5-dione;benzyl 2-[(3-ethyl-2,5-dioxopyrrolidin-3-yl)-phenylmethoxycarbonylamino]acetate;bis(carbon dioxide) (CID 161314901) is 3-amino-3-ethylpyrrolidine-2,5-dione;benzyl 2-[(3-ethyl-2,5-dioxopyrrolidin-3-yl)-phenylmethoxycarbonylamino]acetate;bis(carbon dioxide).
What is the SMILES notation for 3-amino-3-ethylpyrrolidine-2,5-dione;benzyl 2-[(3-ethyl-2,5-dioxopyrrolidin-3-yl)-phenylmethoxycarbonylamino]acetate;bis(carbon dioxide)?
The canonical SMILES for 3-amino-3-ethylpyrrolidine-2,5-dione;benzyl 2-[(3-ethyl-2,5-dioxopyrrolidin-3-yl)-phenylmethoxycarbonylamino]acetate;bis(carbon dioxide) is CCC1(N(CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)CC(=O)NC1=O.CCC1(N)CC(=O)NC1=O.O=C=O.O=C=O.
What is the InChIKey of 3-amino-3-ethylpyrrolidine-2,5-dione;benzyl 2-[(3-ethyl-2,5-dioxopyrrolidin-3-yl)-phenylmethoxycarbonylamino]acetate;bis(carbon dioxide)?
The InChIKey is VJJGEPOEUAIHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6.C6H10N2O2.2CO2/c1-2-23(13-19(26)24-21(23)28)25(22(29)31-16-18-11-7-4-8-12-18)14-20(27)30-15-17-9-5-3-6-10-17;1-2-6(7)3-4(9)8-5(6)10;2*2-1-3/h3-12H,2,13-16H2,1H3,(H,24,26,28);2-3,7H2,1H3,(H,8,9,10);;.
What are the key properties of 3-amino-3-ethylpyrrolidine-2,5-dione;benzyl 2-[(3-ethyl-2,5-dioxopyrrolidin-3-yl)-phenylmethoxycarbonylamino]acetate;bis(carbon dioxide)?
3-amino-3-ethylpyrrolidine-2,5-dione;benzyl 2-[(3-ethyl-2,5-dioxopyrrolidin-3-yl)-phenylmethoxycarbonylamino]acetate;bis(carbon dioxide) has a molecular weight of 654.63 g/mol, XLogP of 0.54, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-ethylpyrrolidine-2,5-dione;benzyl 2-[(3-ethyl-2,5-dioxopyrrolidin-3-yl)-phenylmethoxycarbonylamino]acetate;bis(carbon dioxide) is sourced from PubChem (CID 161314901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).