diethyl 2-(4-cyanobutylamino)butanedioate;diethyl 2-[4-cyanobutyl-(2-ethoxy-2-oxoethyl)amino]butanedioate;ethyl 2-bromoacetate

C34H57BrN4O12 — CID 158673007

IUPACdiethyl 2-(4-cyanobutylamino)butanedioate;diethyl 2-[4-cyanobutyl-(2-ethoxy-2-oxoethyl)amino]butanedioate;ethyl 2-bromoacetate
SMILESCCOC(=O)CBr.CCOC(=O)CC(C(=O)OCC)N(CCCCC#N)CC(=O)OCC.CCOC(=O)CC(NCCCCC#N)C(=O)OCC
InChIInChI=1S/C17H28N2O6.C13H22N2O4.C4H7BrO2/c1-4-23-15(20)12-14(17(22)25-6-3)19(11-9-7-8-10-18)13-16(21)24-5-2;1-3-18-12(16)10-11(13(17)19-4-2)15-9-7-5-6-8-14;1-2-7-4(6)3-5/h14H,4-9,11-13H2,1-3H3;11,15H,3-7,9-10H2,1-2H3;2-3H2,1H3
InChIKeyIEEHPNBUANNBTK-UHFFFAOYSA-N
MW793.75 g/mol
LogP3.53
Rot. Bonds25

About diethyl 2-(4-cyanobutylamino)butanedioate;diethyl 2-[4-cyanobutyl-(2-ethoxy-2-oxoethyl)amino]butanedioate;ethyl 2-bromoacetate

diethyl 2-(4-cyanobutylamino)butanedioate;diethyl 2-[4-cyanobutyl-(2-ethoxy-2-oxoethyl)amino]butanedioate;ethyl 2-bromoacetate (PubChem CID 158673007) has the molecular formula C34H57BrN4O12 and a molecular weight of 793.75 g/mol. Its IUPAC name is diethyl 2-(4-cyanobutylamino)butanedioate;diethyl 2-[4-cyanobutyl-(2-ethoxy-2-oxoethyl)amino]butanedioate;ethyl 2-bromoacetate.

Molecular Properties

Compound Namediethyl 2-(4-cyanobutylamino)butanedioate;diethyl 2-[4-cyanobutyl-(2-ethoxy-2-oxoethyl)amino]butanedioate;ethyl 2-bromoacetate
PubChem CID158673007
Molecular FormulaC34H57BrN4O12
Molecular Weight793.75 g/mol
Exact Mass792.32
IUPAC Namediethyl 2-(4-cyanobutylamino)butanedioate;diethyl 2-[4-cyanobutyl-(2-ethoxy-2-oxoethyl)amino]butanedioate;ethyl 2-bromoacetate
SMILESCCOC(=O)CBr.CCOC(=O)CC(C(=O)OCC)N(CCCCC#N)CC(=O)OCC.CCOC(=O)CC(NCCCCC#N)C(=O)OCC
InChIInChI=1S/C17H28N2O6.C13H22N2O4.C4H7BrO2/c1-4-23-15(20)12-14(17(22)25-6-3)19(11-9-7-8-10-18)13-16(21)24-5-2;1-3-18-12(16)10-11(13(17)19-4-2)15-9-7-5-6-8-14;1-2-7-4(6)3-5/h14H,4-9,11-13H2,1-3H3;11,15H,3-7,9-10H2,1-2H3;2-3H2,1H3
InChIKeyIEEHPNBUANNBTK-UHFFFAOYSA-N
XLogP3.53
TPSA220.65 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.75
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

diethyl (2S)-2-[4-cyanobutyl-(2-ethoxy-2-oxoethyl)amino]butanedioate
CID 71420266
diethyl 2-[5-aminopentyl-(2-ethoxy-2-oxoethyl)amino]butanedioate
CID 58695040
ethyl 4-oxo-3-(pentylamino)pentanoate
CID 82322145
ethyl 13-cyanotridecanoate
CID 66560763
ethyl 6-cyanohexanoate
CID 24976
ethyl 2-[(4-ethoxy-4-oxobutyl)amino]butanoate
CID 64670192
ethyl 2-[2-cyanoethyl(2,2-dimethylpropyl)amino]acetate
CID 56806573
ethyl 2-[[1-oxo-1-(pentylamino)propan-2-yl]-propylamino]acetate
CID 62026570
ethyl 2-[(5-cyano-5-methylhexyl)-propan-2-ylamino]acetate
CID 106713790
ethyl 2-[(1-amino-1-oxobutan-2-yl)-propylamino]acetate
CID 62899515
dimethyl 2-(butylamino)butanedioate
CID 19380122
ethyl 2-[2-cyanoethyl(methyl)amino]pentanoate
CID 79974219

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-cyanobutylamino)butanedioate;diethyl 2-[4-cyanobutyl-(2-ethoxy-2-oxoethyl)amino]butanedioate;ethyl 2-bromoacetate?
The IUPAC name of diethyl 2-(4-cyanobutylamino)butanedioate;diethyl 2-[4-cyanobutyl-(2-ethoxy-2-oxoethyl)amino]butanedioate;ethyl 2-bromoacetate (CID 158673007) is diethyl 2-(4-cyanobutylamino)butanedioate;diethyl 2-[4-cyanobutyl-(2-ethoxy-2-oxoethyl)amino]butanedioate;ethyl 2-bromoacetate.
What is the SMILES notation for diethyl 2-(4-cyanobutylamino)butanedioate;diethyl 2-[4-cyanobutyl-(2-ethoxy-2-oxoethyl)amino]butanedioate;ethyl 2-bromoacetate?
The canonical SMILES for diethyl 2-(4-cyanobutylamino)butanedioate;diethyl 2-[4-cyanobutyl-(2-ethoxy-2-oxoethyl)amino]butanedioate;ethyl 2-bromoacetate is CCOC(=O)CBr.CCOC(=O)CC(C(=O)OCC)N(CCCCC#N)CC(=O)OCC.CCOC(=O)CC(NCCCCC#N)C(=O)OCC.
What is the InChIKey of diethyl 2-(4-cyanobutylamino)butanedioate;diethyl 2-[4-cyanobutyl-(2-ethoxy-2-oxoethyl)amino]butanedioate;ethyl 2-bromoacetate?
The InChIKey is IEEHPNBUANNBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O6.C13H22N2O4.C4H7BrO2/c1-4-23-15(20)12-14(17(22)25-6-3)19(11-9-7-8-10-18)13-16(21)24-5-2;1-3-18-12(16)10-11(13(17)19-4-2)15-9-7-5-6-8-14;1-2-7-4(6)3-5/h14H,4-9,11-13H2,1-3H3;11,15H,3-7,9-10H2,1-2H3;2-3H2,1H3.
What are the key properties of diethyl 2-(4-cyanobutylamino)butanedioate;diethyl 2-[4-cyanobutyl-(2-ethoxy-2-oxoethyl)amino]butanedioate;ethyl 2-bromoacetate?
diethyl 2-(4-cyanobutylamino)butanedioate;diethyl 2-[4-cyanobutyl-(2-ethoxy-2-oxoethyl)amino]butanedioate;ethyl 2-bromoacetate has a molecular weight of 793.75 g/mol, XLogP of 3.53, 25 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-cyanobutylamino)butanedioate;diethyl 2-[4-cyanobutyl-(2-ethoxy-2-oxoethyl)amino]butanedioate;ethyl 2-bromoacetate is sourced from PubChem (CID 158673007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).