bis(ethylcarbamoyloxymethyl)boranylmethyl N-ethylcarbamate

C12H24BN3O6 — CID 59950979

IUPACbis(ethylcarbamoyloxymethyl)boranylmethyl N-ethylcarbamate
SMILESCCNC(=O)OCB(COC(=O)NCC)COC(=O)NCC
InChIInChI=1S/C12H24BN3O6/c1-4-14-10(17)20-7-13(8-21-11(18)15-5-2)9-22-12(19)16-6-3/h4-9H2,1-3H3,(H,14,17)(H,15,18)(H,16,19)
InChIKeyDACIVOYNLSKWIT-UHFFFAOYSA-N
MW317.15 g/mol
LogP0.34
Rot. Bonds9

About bis(ethylcarbamoyloxymethyl)boranylmethyl N-ethylcarbamate

bis(ethylcarbamoyloxymethyl)boranylmethyl N-ethylcarbamate (PubChem CID 59950979) has the molecular formula C12H24BN3O6 and a molecular weight of 317.15 g/mol. Its IUPAC name is bis(ethylcarbamoyloxymethyl)boranylmethyl N-ethylcarbamate.

Molecular Properties

Compound Namebis(ethylcarbamoyloxymethyl)boranylmethyl N-ethylcarbamate
PubChem CID59950979
Molecular FormulaC12H24BN3O6
Molecular Weight317.15 g/mol
Exact Mass317.18
IUPAC Namebis(ethylcarbamoyloxymethyl)boranylmethyl N-ethylcarbamate
SMILESCCNC(=O)OCB(COC(=O)NCC)COC(=O)NCC
InChIInChI=1S/C12H24BN3O6/c1-4-14-10(17)20-7-13(8-21-11(18)15-5-2)9-22-12(19)16-6-3/h4-9H2,1-3H3,(H,14,17)(H,15,18)(H,16,19)
InChIKeyDACIVOYNLSKWIT-UHFFFAOYSA-N
XLogP0.34
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.15
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

azane;ethyl N-ethylcarbamate
CID 88547448
4-(ethylcarbamoyloxy)butyl N-ethylcarbamate;methane
CID 158264947
but-2-ynyl N-ethylcarbamate
CID 91110394
[3-(ethylcarbamoyloxy)-2-methylpropyl] N-ethylcarbamate
CID 58493133
[(Z)-pent-3-enyl] N-ethylcarbamate
CID 170200580
hydrazinyl N-ethylcarbamate
CID 54234991
2-(aziridin-1-yl)ethyl N-ethylcarbamate
CID 20801404
(2-amino-2-methylbutyl) N-ethylcarbamate
CID 79337657
tert-butyl N-ethylcarbamate;hydroxylamine
CID 21286916
ethyl N-ethylcarbamate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 163439656
3-trimethoxysilylpropyl N-ethylcarbamate
CID 141299564
2-aminoethyl N-ethylcarbamate;2,2,2-trifluoroacetic acid
CID 146459167

Frequently Asked Questions

What is the IUPAC name of bis(ethylcarbamoyloxymethyl)boranylmethyl N-ethylcarbamate?
The IUPAC name of bis(ethylcarbamoyloxymethyl)boranylmethyl N-ethylcarbamate (CID 59950979) is bis(ethylcarbamoyloxymethyl)boranylmethyl N-ethylcarbamate.
What is the SMILES notation for bis(ethylcarbamoyloxymethyl)boranylmethyl N-ethylcarbamate?
The canonical SMILES for bis(ethylcarbamoyloxymethyl)boranylmethyl N-ethylcarbamate is CCNC(=O)OCB(COC(=O)NCC)COC(=O)NCC.
What is the InChIKey of bis(ethylcarbamoyloxymethyl)boranylmethyl N-ethylcarbamate?
The InChIKey is DACIVOYNLSKWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24BN3O6/c1-4-14-10(17)20-7-13(8-21-11(18)15-5-2)9-22-12(19)16-6-3/h4-9H2,1-3H3,(H,14,17)(H,15,18)(H,16,19).
What are the key properties of bis(ethylcarbamoyloxymethyl)boranylmethyl N-ethylcarbamate?
bis(ethylcarbamoyloxymethyl)boranylmethyl N-ethylcarbamate has a molecular weight of 317.15 g/mol, XLogP of 0.34, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethylcarbamoyloxymethyl)boranylmethyl N-ethylcarbamate is sourced from PubChem (CID 59950979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).