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

C14H22ClN3O5 — CID 166142501

IUPACtert-butyl N-[3-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)propyl]-N-methylcarbamate
SMILESCN(CCCN1CCN(C(=O)Cl)C(=O)C1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H22ClN3O5/c1-14(2,3)23-13(22)16(4)6-5-7-17-8-9-18(12(15)21)11(20)10(17)19/h5-9H2,1-4H3
InChIKeyKPALYXONSDKNMY-UHFFFAOYSA-N
MW347.80 g/mol
LogP1.27
Rot. Bonds4

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

tert-butyl N-[3-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)propyl]-N-methylcarbamate (PubChem CID 166142501) has the molecular formula C14H22ClN3O5 and a molecular weight of 347.80 g/mol. Its IUPAC name is tert-butyl N-[3-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)propyl]-N-methylcarbamate
PubChem CID166142501
Molecular FormulaC14H22ClN3O5
Molecular Weight347.80 g/mol
Exact Mass347.12
IUPAC Nametert-butyl N-[3-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)propyl]-N-methylcarbamate
SMILESCN(CCCN1CCN(C(=O)Cl)C(=O)C1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H22ClN3O5/c1-14(2,3)23-13(22)16(4)6-5-7-17-8-9-18(12(15)21)11(20)10(17)19/h5-9H2,1-4H3
InChIKeyKPALYXONSDKNMY-UHFFFAOYSA-N
XLogP1.27
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_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-methyl-N-(3-trimethylsilylpropyl)carbamate
CID 159187536
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-(2-methoxyacetyl)piperazin-1-yl]propyl]-N-methylcarbamate
CID 100654184
tert-butyl N-methyl-N-[4-[methyl(morpholine-4-carbonyl)amino]butyl]carbamate
CID 19753787
tert-butyl N-(2-aminooxyethyl)-N-methylcarbamate
CID 23398498
tert-butyl N-[4-(dimethylamino)-4-oxobutyl]-N-methylcarbamate
CID 19757668
tert-butyl 5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 163409952
tert-butyl N-(9-bromononyl)-N-methylcarbamate
CID 166638484
tert-butyl N-methyl-N-[3-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)propyl]carbamate
CID 59144140
tert-butyl N-[3-[(1,2-dimethylpiperidin-4-yl)amino]propyl]-N-methylcarbamate
CID 103781210
tert-butyl N-(4-hydroxypentyl)-N-methylcarbamate
CID 23122203
tert-butyl N-methyl-N-pent-4-enylcarbamate
CID 20756745

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)propyl]-N-methylcarbamate (CID 166142501) is tert-butyl N-[3-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)propyl]-N-methylcarbamate is CN(CCCN1CCN(C(=O)Cl)C(=O)C1=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)propyl]-N-methylcarbamate?
The InChIKey is KPALYXONSDKNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O5/c1-14(2,3)23-13(22)16(4)6-5-7-17-8-9-18(12(15)21)11(20)10(17)19/h5-9H2,1-4H3.
What are the key properties of tert-butyl N-[3-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)propyl]-N-methylcarbamate?
tert-butyl N-[3-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)propyl]-N-methylcarbamate has a molecular weight of 347.80 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 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]-N-methylcarbamate is sourced from PubChem (CID 166142501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).