[2-(carbamoyloxymethyl)-2-(methylcarbamoyloxymethyl)butyl] N-methylcarbamate;ethane

C13H27N3O6 — CID 171636121

IUPAC[2-(carbamoyloxymethyl)-2-(methylcarbamoyloxymethyl)butyl] N-methylcarbamate;ethane
SMILESCC.CCC(COC(N)=O)(COC(=O)NC)COC(=O)NC
InChIInChI=1S/C11H21N3O6.C2H6/c1-4-11(5-18-8(12)15,6-19-9(16)13-2)7-20-10(17)14-3;1-2/h4-7H2,1-3H3,(H2,12,15)(H,13,16)(H,14,17);1-2H3
InChIKeyUSIPVZPDZFIMNQ-UHFFFAOYSA-N
MW321.37 g/mol
LogP1.22
Rot. Bonds7

About [2-(carbamoyloxymethyl)-2-(methylcarbamoyloxymethyl)butyl] N-methylcarbamate;ethane

[2-(carbamoyloxymethyl)-2-(methylcarbamoyloxymethyl)butyl] N-methylcarbamate;ethane (PubChem CID 171636121) has the molecular formula C13H27N3O6 and a molecular weight of 321.37 g/mol. Its IUPAC name is [2-(carbamoyloxymethyl)-2-(methylcarbamoyloxymethyl)butyl] N-methylcarbamate;ethane.

Molecular Properties

Compound Name[2-(carbamoyloxymethyl)-2-(methylcarbamoyloxymethyl)butyl] N-methylcarbamate;ethane
PubChem CID171636121
Molecular FormulaC13H27N3O6
Molecular Weight321.37 g/mol
Exact Mass321.19
IUPAC Name[2-(carbamoyloxymethyl)-2-(methylcarbamoyloxymethyl)butyl] N-methylcarbamate;ethane
SMILESCC.CCC(COC(N)=O)(COC(=O)NC)COC(=O)NC
InChIInChI=1S/C11H21N3O6.C2H6/c1-4-11(5-18-8(12)15,6-19-9(16)13-2)7-20-10(17)14-3;1-2/h4-7H2,1-3H3,(H2,12,15)(H,13,16)(H,14,17);1-2H3
InChIKeyUSIPVZPDZFIMNQ-UHFFFAOYSA-N
XLogP1.22
TPSA128.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(carbamoyloxymethyl)-2-(methylcarbamoyloxymethyl)butyl] N-methylcarbamate;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-bis(methylcarbamoyloxymethyl)butyl N-methylcarbamate
CID 59137176
2,2-bis(hydroxymethyl)butyl N-methylcarbamate
CID 87800548
[2-(methylcarbamoyloxymethyl)-2-(methylidenecarbamoyloxymethyl)butyl] N-methylcarbamate
CID 130427850
[2-(carbamoyloxymethyl)-2-(methylcarbamoyloxymethyl)-3-(propan-2-ylcarbamoyloxy)propyl] N-ethylcarbamate
CID 145215020
[2-(carbamoylcarbamoyloxymethyl)-2-ethylbutyl] N-carbamoylcarbamate
CID 121223659
ethane;propyl N-methylcarbamate
CID 142560404
2,2,3,3,3-pentafluoropropyl N-methylcarbamate
CID 141285838
[3-(carbamoyloxymethyl)-2-methylidenebut-3-enyl] N-methylcarbamate
CID 58805091
ethyl N-methylcarbamate;formaldehyde
CID 160650405
2,2-bis[(2,2,2-trifluoroacetyl)oxymethyl]butyl 2,2,2-trifluoroacetate
CID 91694798
[2,2-bis(carbamoyloxymethyl)-3-hydroxypropyl] carbamate
CID 23571865
[2-[2,2-bis(3-oxobutanoyloxymethyl)butoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate
CID 154943777

Frequently Asked Questions

What is the IUPAC name of [2-(carbamoyloxymethyl)-2-(methylcarbamoyloxymethyl)butyl] N-methylcarbamate;ethane?
The IUPAC name of [2-(carbamoyloxymethyl)-2-(methylcarbamoyloxymethyl)butyl] N-methylcarbamate;ethane (CID 171636121) is [2-(carbamoyloxymethyl)-2-(methylcarbamoyloxymethyl)butyl] N-methylcarbamate;ethane.
What is the SMILES notation for [2-(carbamoyloxymethyl)-2-(methylcarbamoyloxymethyl)butyl] N-methylcarbamate;ethane?
The canonical SMILES for [2-(carbamoyloxymethyl)-2-(methylcarbamoyloxymethyl)butyl] N-methylcarbamate;ethane is CC.CCC(COC(N)=O)(COC(=O)NC)COC(=O)NC.
What is the InChIKey of [2-(carbamoyloxymethyl)-2-(methylcarbamoyloxymethyl)butyl] N-methylcarbamate;ethane?
The InChIKey is USIPVZPDZFIMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O6.C2H6/c1-4-11(5-18-8(12)15,6-19-9(16)13-2)7-20-10(17)14-3;1-2/h4-7H2,1-3H3,(H2,12,15)(H,13,16)(H,14,17);1-2H3.
What are the key properties of [2-(carbamoyloxymethyl)-2-(methylcarbamoyloxymethyl)butyl] N-methylcarbamate;ethane?
[2-(carbamoyloxymethyl)-2-(methylcarbamoyloxymethyl)butyl] N-methylcarbamate;ethane has a molecular weight of 321.37 g/mol, XLogP of 1.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamoyloxymethyl)-2-(methylcarbamoyloxymethyl)butyl] N-methylcarbamate;ethane is sourced from PubChem (CID 171636121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).