[dicarbamoyloxy(tricarbamoyloxymethoxy)methyl] carbamate

C8H12N6O13 — CID 163462835

IUPAC[dicarbamoyloxy(tricarbamoyloxymethoxy)methyl] carbamate
SMILESNC(=O)OC(OC(N)=O)(OC(N)=O)OC(OC(N)=O)(OC(N)=O)OC(N)=O
InChIInChI=1S/C8H12N6O13/c9-1(15)21-7(22-2(10)16,23-3(11)17)27-8(24-4(12)18,25-5(13)19)26-6(14)20/h(H2,9,15)(H2,10,16)(H2,11,17)(H2,12,18)(H2,13,19)(H2,14,20)
InChIKeyBQBKOEUTZDDRFT-UHFFFAOYSA-N
MW400.21 g/mol
LogP-3.20
Rot. Bonds8

About [dicarbamoyloxy(tricarbamoyloxymethoxy)methyl] carbamate

[dicarbamoyloxy(tricarbamoyloxymethoxy)methyl] carbamate (PubChem CID 163462835) has the molecular formula C8H12N6O13 and a molecular weight of 400.21 g/mol. Its IUPAC name is [dicarbamoyloxy(tricarbamoyloxymethoxy)methyl] carbamate.

Molecular Properties

Compound Name[dicarbamoyloxy(tricarbamoyloxymethoxy)methyl] carbamate
PubChem CID163462835
Molecular FormulaC8H12N6O13
Molecular Weight400.21 g/mol
Exact Mass400.05
IUPAC Name[dicarbamoyloxy(tricarbamoyloxymethoxy)methyl] carbamate
SMILESNC(=O)OC(OC(N)=O)(OC(N)=O)OC(OC(N)=O)(OC(N)=O)OC(N)=O
InChIInChI=1S/C8H12N6O13/c9-1(15)21-7(22-2(10)16,23-3(11)17)27-8(24-4(12)18,25-5(13)19)26-6(14)20/h(H2,9,15)(H2,10,16)(H2,11,17)(H2,12,18)(H2,13,19)(H2,14,20)
InChIKeyBQBKOEUTZDDRFT-UHFFFAOYSA-N
XLogP-3.20
TPSA323.15 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500400.21
LogP ≤ 5-3.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

3-carbamoyloxy-2,2,3-trimethylbutanoic acid
CID 163692973
tert-butyl carbamate;molecular nitrogen
CID 176888665
(2-carbamoyloxy-3-methylbutan-2-yl) carbamate
CID 54113594
2,3-dimethylbutan-2-yl carbamate
CID 20975410
disodium;carbamoyl carbamoperoxoate;hydride
CID 173126478
ruthenium;urea
CID 161030938
tert-butyl carbamate;cyclopropyne
CID 174661984
amino carbamoperoxoate
CID 154219003
tert-butyl carbamate;1,4-diazabicyclo[2.2.2]octane
CID 130276490
(E)-but-2-enedioic acid;tert-butyl carbamate
CID 174561382
sulfanyl carbamoperoxoate
CID 138459846
2-(2-amino-1,1-dihydroxy-2-oxoethoxy)-2,2-dihydroxyacetamide
CID 146018400

Frequently Asked Questions

What is the IUPAC name of [dicarbamoyloxy(tricarbamoyloxymethoxy)methyl] carbamate?
The IUPAC name of [dicarbamoyloxy(tricarbamoyloxymethoxy)methyl] carbamate (CID 163462835) is [dicarbamoyloxy(tricarbamoyloxymethoxy)methyl] carbamate.
What is the SMILES notation for [dicarbamoyloxy(tricarbamoyloxymethoxy)methyl] carbamate?
The canonical SMILES for [dicarbamoyloxy(tricarbamoyloxymethoxy)methyl] carbamate is NC(=O)OC(OC(N)=O)(OC(N)=O)OC(OC(N)=O)(OC(N)=O)OC(N)=O.
What is the InChIKey of [dicarbamoyloxy(tricarbamoyloxymethoxy)methyl] carbamate?
The InChIKey is BQBKOEUTZDDRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6O13/c9-1(15)21-7(22-2(10)16,23-3(11)17)27-8(24-4(12)18,25-5(13)19)26-6(14)20/h(H2,9,15)(H2,10,16)(H2,11,17)(H2,12,18)(H2,13,19)(H2,14,20).
What are the key properties of [dicarbamoyloxy(tricarbamoyloxymethoxy)methyl] carbamate?
[dicarbamoyloxy(tricarbamoyloxymethoxy)methyl] carbamate has a molecular weight of 400.21 g/mol, XLogP of -3.20, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [dicarbamoyloxy(tricarbamoyloxymethoxy)methyl] carbamate is sourced from PubChem (CID 163462835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).