N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroacetamide;ethoxymethanamine;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;1-pentylpyrrole-2,5-dione

C28H39F3N6O12 — CID 158282163

IUPACN-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroacetamide;ethoxymethanamine;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;1-pentylpyrrole-2,5-dione
SMILESCCCCCN1C(=O)C=CC1=O.CCOCN.COC(=O)N1C(=O)C=CC1=O.COC(N)=O.O=C1C=CC(=O)N1CCNC(=O)C(F)(F)F
InChIInChI=1S/C9H13NO2.C8H7F3N2O3.C6H5NO4.C3H9NO.C2H5NO2/c1-2-3-4-7-10-8(11)5-6-9(10)12;9-8(10,11)7(16)12-3-4-13-5(14)1-2-6(13)15;1-11-6(10)7-4(8)2-3-5(7)9;1-2-5-3-4;1-5-2(3)4/h5-6H,2-4,7H2,1H3;1-2H,3-4H2,(H,12,16);2-3H,1H3;2-4H2,1H3;1H3,(H2,3,4)
InChIKeyGKINAFIMOWOJTC-UHFFFAOYSA-N
MW708.64 g/mol
LogP0.02
Rot. Bonds9

About N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroacetamide;ethoxymethanamine;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;1-pentylpyrrole-2,5-dione

N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroacetamide;ethoxymethanamine;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;1-pentylpyrrole-2,5-dione (PubChem CID 158282163) has the molecular formula C28H39F3N6O12 and a molecular weight of 708.64 g/mol. Its IUPAC name is N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroacetamide;ethoxymethanamine;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;1-pentylpyrrole-2,5-dione.

Molecular Properties

Compound NameN-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroacetamide;ethoxymethanamine;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;1-pentylpyrrole-2,5-dione
PubChem CID158282163
Molecular FormulaC28H39F3N6O12
Molecular Weight708.64 g/mol
Exact Mass708.26
IUPAC NameN-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroacetamide;ethoxymethanamine;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;1-pentylpyrrole-2,5-dione
SMILESCCCCCN1C(=O)C=CC1=O.CCOCN.COC(=O)N1C(=O)C=CC1=O.COC(N)=O.O=C1C=CC(=O)N1CCNC(=O)C(F)(F)F
InChIInChI=1S/C9H13NO2.C8H7F3N2O3.C6H5NO4.C3H9NO.C2H5NO2/c1-2-3-4-7-10-8(11)5-6-9(10)12;9-8(10,11)7(16)12-3-4-13-5(14)1-2-6(13)15;1-11-6(10)7-4(8)2-3-5(7)9;1-2-5-3-4;1-5-2(3)4/h5-6H,2-4,7H2,1H3;1-2H,3-4H2,(H,12,16);2-3H,1H3;2-4H2,1H3;1H3,(H2,3,4)
InChIKeyGKINAFIMOWOJTC-UHFFFAOYSA-N
XLogP0.02
TPSA255.11 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.64
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-dioxopyrrol-1-yl)butanoic acid;ethoxymethanamine;methane;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 159258551
1-ethoxypropane;methane;methyl 2,5-dioxopyrrole-1-carboxylate;tris(1-pentyl-2,5-dihydropyrrole);1-pentylpyrrole-2,5-dione
CID 158726717
3-(aminomethoxy)propanoic acid;4-(2,5-dioxopyrrol-1-yl)butanoic acid;methane;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 158186920
4-(2,5-dioxopyrrol-1-yl)-N-hexylbutanamide
CID 90175962
1-hexadecylpyrrole-2,5-dione
CID 4526314
3-[2-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-pentylpropanamide
CID 121327567
2,2,2-trifluoro-N-icosylacetamide
CID 91692791
N-dodecyl-2-(18F)fluoro-2,2-difluoroacetamide
CID 177484696
2-ethoxy-N-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]acetamide
CID 166990918
butyl 2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoate
CID 174218902
6-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide
CID 166090102
tert-butyl N-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]carbamate
CID 154932340

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroacetamide;ethoxymethanamine;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;1-pentylpyrrole-2,5-dione?
The IUPAC name of N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroacetamide;ethoxymethanamine;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;1-pentylpyrrole-2,5-dione (CID 158282163) is N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroacetamide;ethoxymethanamine;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;1-pentylpyrrole-2,5-dione.
What is the SMILES notation for N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroacetamide;ethoxymethanamine;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;1-pentylpyrrole-2,5-dione?
The canonical SMILES for N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroacetamide;ethoxymethanamine;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;1-pentylpyrrole-2,5-dione is CCCCCN1C(=O)C=CC1=O.CCOCN.COC(=O)N1C(=O)C=CC1=O.COC(N)=O.O=C1C=CC(=O)N1CCNC(=O)C(F)(F)F.
What is the InChIKey of N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroacetamide;ethoxymethanamine;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;1-pentylpyrrole-2,5-dione?
The InChIKey is GKINAFIMOWOJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2.C8H7F3N2O3.C6H5NO4.C3H9NO.C2H5NO2/c1-2-3-4-7-10-8(11)5-6-9(10)12;9-8(10,11)7(16)12-3-4-13-5(14)1-2-6(13)15;1-11-6(10)7-4(8)2-3-5(7)9;1-2-5-3-4;1-5-2(3)4/h5-6H,2-4,7H2,1H3;1-2H,3-4H2,(H,12,16);2-3H,1H3;2-4H2,1H3;1H3,(H2,3,4).
What are the key properties of N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroacetamide;ethoxymethanamine;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;1-pentylpyrrole-2,5-dione?
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroacetamide;ethoxymethanamine;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;1-pentylpyrrole-2,5-dione has a molecular weight of 708.64 g/mol, XLogP of 0.02, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroacetamide;ethoxymethanamine;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;1-pentylpyrrole-2,5-dione is sourced from PubChem (CID 158282163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).