tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)ethyl]carbamate;ethane-1,2-diamine;ethyl 2-oxopropanoate

C26H48BrClN6O10 — CID 158410704

IUPACtert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)ethyl]carbamate;ethane-1,2-diamine;ethyl 2-oxopropanoate
SMILESCC(C)(C)OC(=O)NCCBr.CC(C)(C)OC(=O)NCCN1CCN(C(=O)Cl)C(=O)C1=O.CCOC(=O)C(C)=O.NCCN
InChIInChI=1S/C12H18ClN3O5.C7H14BrNO2.C5H8O3.C2H8N2/c1-12(2,3)21-11(20)14-4-5-15-6-7-16(10(13)19)9(18)8(15)17;1-7(2,3)11-6(10)9-5-4-8;1-3-8-5(7)4(2)6;3-1-2-4/h4-7H2,1-3H3,(H,14,20);4-5H2,1-3H3,(H,9,10);3H2,1-2H3;1-4H2
InChIKeyGZGUHASHGJHUIU-UHFFFAOYSA-N
MW720.06 g/mol
LogP1.49
Rot. Bonds8

About tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)ethyl]carbamate;ethane-1,2-diamine;ethyl 2-oxopropanoate

tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)ethyl]carbamate;ethane-1,2-diamine;ethyl 2-oxopropanoate (PubChem CID 158410704) has the molecular formula C26H48BrClN6O10 and a molecular weight of 720.06 g/mol. Its IUPAC name is tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)ethyl]carbamate;ethane-1,2-diamine;ethyl 2-oxopropanoate.

Molecular Properties

Compound Nametert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)ethyl]carbamate;ethane-1,2-diamine;ethyl 2-oxopropanoate
PubChem CID158410704
Molecular FormulaC26H48BrClN6O10
Molecular Weight720.06 g/mol
Exact Mass718.23
IUPAC Nametert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)ethyl]carbamate;ethane-1,2-diamine;ethyl 2-oxopropanoate
SMILESCC(C)(C)OC(=O)NCCBr.CC(C)(C)OC(=O)NCCN1CCN(C(=O)Cl)C(=O)C1=O.CCOC(=O)C(C)=O.NCCN
InChIInChI=1S/C12H18ClN3O5.C7H14BrNO2.C5H8O3.C2H8N2/c1-12(2,3)21-11(20)14-4-5-15-6-7-16(10(13)19)9(18)8(15)17;1-7(2,3)11-6(10)9-5-4-8;1-3-8-5(7)4(2)6;3-1-2-4/h4-7H2,1-3H3,(H,14,20);4-5H2,1-3H3,(H,9,10);3H2,1-2H3;1-4H2
InChIKeyGZGUHASHGJHUIU-UHFFFAOYSA-N
XLogP1.49
TPSA229.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.06
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)propyl]carbamate
CID 153367840
tert-butyl N-[3-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)propyl]-N-methylcarbamate
CID 166142501
tert-butyl N-(2-bromoethyl)carbamate;methane
CID 158621054
dicesium;1-(2-aminoethyl)-4-methylpiperazine-2,3-dione;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethyl]carbamate;diethyl oxalate;hydride;2-[2-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid;N'-methylethane-1,2-diamine;1-methylpiperazine-2,3-dione;molecular hydrogen;1,4-oxathiane-2,6-dione;oxido formate;hydrochloride
CID 167566103
tert-butyl N-[2-(3-amino-2-oxopyrrolidin-1-yl)ethyl]carbamate
CID 171538458
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CID 110397582
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15933116
tert-butyl N-[2-[3-[[(3S)-3-carbamoyloxy-2-oxoazetidine-1-carbonyl]sulfamoylcarbamoyl]-2-oxoimidazolidin-1-yl]ethyl]carbamate
CID 70539679
tert-butyl N-[2-[(1S,5R)-2,4-dioxo-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]carbamate
CID 167260928
ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 101049189
ethyl (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 10633164
tert-butyl N-(2-bromoethyl)carbamate;methyl 1-(2-aminoethyl)triazole-4-carboxylate;hydrochloride
CID 159208170

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)ethyl]carbamate;ethane-1,2-diamine;ethyl 2-oxopropanoate?
The IUPAC name of tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)ethyl]carbamate;ethane-1,2-diamine;ethyl 2-oxopropanoate (CID 158410704) is tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)ethyl]carbamate;ethane-1,2-diamine;ethyl 2-oxopropanoate.
What is the SMILES notation for tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)ethyl]carbamate;ethane-1,2-diamine;ethyl 2-oxopropanoate?
The canonical SMILES for tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)ethyl]carbamate;ethane-1,2-diamine;ethyl 2-oxopropanoate is CC(C)(C)OC(=O)NCCBr.CC(C)(C)OC(=O)NCCN1CCN(C(=O)Cl)C(=O)C1=O.CCOC(=O)C(C)=O.NCCN.
What is the InChIKey of tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)ethyl]carbamate;ethane-1,2-diamine;ethyl 2-oxopropanoate?
The InChIKey is GZGUHASHGJHUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O5.C7H14BrNO2.C5H8O3.C2H8N2/c1-12(2,3)21-11(20)14-4-5-15-6-7-16(10(13)19)9(18)8(15)17;1-7(2,3)11-6(10)9-5-4-8;1-3-8-5(7)4(2)6;3-1-2-4/h4-7H2,1-3H3,(H,14,20);4-5H2,1-3H3,(H,9,10);3H2,1-2H3;1-4H2.
What are the key properties of tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)ethyl]carbamate;ethane-1,2-diamine;ethyl 2-oxopropanoate?
tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)ethyl]carbamate;ethane-1,2-diamine;ethyl 2-oxopropanoate has a molecular weight of 720.06 g/mol, XLogP of 1.49, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)ethyl]carbamate;ethane-1,2-diamine;ethyl 2-oxopropanoate is sourced from PubChem (CID 158410704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).