tert-butyl N-[3-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)propyl]carbamate

C13H20ClN3O5 — CID 153367840

IUPACtert-butyl N-[3-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN1CCN(C(=O)Cl)C(=O)C1=O
InChIInChI=1S/C13H20ClN3O5/c1-13(2,3)22-12(21)15-5-4-6-16-7-8-17(11(14)20)10(19)9(16)18/h4-8H2,1-3H3,(H,15,21)
InChIKeyNJTIGFMRRAFIQQ-UHFFFAOYSA-N
MW333.77 g/mol
LogP0.93
Rot. Bonds4

About tert-butyl N-[3-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)propyl]carbamate

tert-butyl N-[3-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)propyl]carbamate (PubChem CID 153367840) has the molecular formula C13H20ClN3O5 and a molecular weight of 333.77 g/mol. Its IUPAC name is tert-butyl N-[3-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)propyl]carbamate
PubChem CID153367840
Molecular FormulaC13H20ClN3O5
Molecular Weight333.77 g/mol
Exact Mass333.11
IUPAC Nametert-butyl N-[3-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN1CCN(C(=O)Cl)C(=O)C1=O
InChIInChI=1S/C13H20ClN3O5/c1-13(2,3)22-12(21)15-5-4-6-16-7-8-17(11(14)20)10(19)9(16)18/h4-8H2,1-3H3,(H,15,21)
InChIKeyNJTIGFMRRAFIQQ-UHFFFAOYSA-N
XLogP0.93
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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]-N-methylcarbamate
CID 166142501
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
tert-butyl N-[3-(4-amino-2-oxopyrrolidin-1-yl)propyl]carbamate
CID 168699074
tert-butyl N-[5-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperazin-1-yl]pentyl]carbamate
CID 68676140
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-[3-(7-nitro-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)propyl]carbamate
CID 58465101
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-oxopyrrolidine-2-carboxylate
CID 153361350
tert-butyl N-[6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate
CID 168503582
S-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704654
tert-butyl N-[2-[(1S,5R)-2,4-dioxo-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]carbamate
CID 167260928
tert-butyl N-(4-piperazin-1-ylbutyl)carbamate
CID 4134691

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)propyl]carbamate (CID 153367840) is tert-butyl N-[3-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)propyl]carbamate is CC(C)(C)OC(=O)NCCCN1CCN(C(=O)Cl)C(=O)C1=O.
What is the InChIKey of tert-butyl N-[3-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)propyl]carbamate?
The InChIKey is NJTIGFMRRAFIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O5/c1-13(2,3)22-12(21)15-5-4-6-16-7-8-17(11(14)20)10(19)9(16)18/h4-8H2,1-3H3,(H,15,21).
What are the key properties of tert-butyl N-[3-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)propyl]carbamate?
tert-butyl N-[3-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)propyl]carbamate has a molecular weight of 333.77 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)propyl]carbamate is sourced from PubChem (CID 153367840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).