2,2-bis(methylcarbamoyloxymethyl)butyl N-methylcarbamate

C12H23N3O6 — CID 59137176

IUPAC2,2-bis(methylcarbamoyloxymethyl)butyl N-methylcarbamate
SMILESCCC(COC(=O)NC)(COC(=O)NC)COC(=O)NC
InChIInChI=1S/C12H23N3O6/c1-5-12(6-19-9(16)13-2,7-20-10(17)14-3)8-21-11(18)15-4/h5-8H2,1-4H3,(H,13,16)(H,14,17)(H,15,18)
InChIKeyLIERWKPGDLEZSG-UHFFFAOYSA-N
MW305.33 g/mol
LogP0.45
Rot. Bonds7

About 2,2-bis(methylcarbamoyloxymethyl)butyl N-methylcarbamate

2,2-bis(methylcarbamoyloxymethyl)butyl N-methylcarbamate (PubChem CID 59137176) has the molecular formula C12H23N3O6 and a molecular weight of 305.33 g/mol. Its IUPAC name is 2,2-bis(methylcarbamoyloxymethyl)butyl N-methylcarbamate.

Molecular Properties

Compound Name2,2-bis(methylcarbamoyloxymethyl)butyl N-methylcarbamate
PubChem CID59137176
Molecular FormulaC12H23N3O6
Molecular Weight305.33 g/mol
Exact Mass305.16
IUPAC Name2,2-bis(methylcarbamoyloxymethyl)butyl N-methylcarbamate
SMILESCCC(COC(=O)NC)(COC(=O)NC)COC(=O)NC
InChIInChI=1S/C12H23N3O6/c1-5-12(6-19-9(16)13-2,7-20-10(17)14-3)8-21-11(18)15-4/h5-8H2,1-4H3,(H,13,16)(H,14,17)(H,15,18)
InChIKeyLIERWKPGDLEZSG-UHFFFAOYSA-N
XLogP0.45
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(carbamoyloxymethyl)-2-(methylcarbamoyloxymethyl)butyl] N-methylcarbamate;ethane
CID 171636121
2,2-bis(hydroxymethyl)butyl N-methylcarbamate
CID 87800548
[2-(methylcarbamoyloxymethyl)-2-(methylidenecarbamoyloxymethyl)butyl] N-methylcarbamate
CID 130427850
[2-(carbamoylcarbamoyloxymethyl)-2-ethylbutyl] N-carbamoylcarbamate
CID 121223659
2,2,3,3,3-pentafluoropropyl N-methylcarbamate
CID 141285838
ethyl N-methylcarbamate;formaldehyde
CID 160650405
[2-(carbamoyloxymethyl)-2-(methylcarbamoyloxymethyl)-3-(propan-2-ylcarbamoyloxy)propyl] N-ethylcarbamate
CID 145215020
2,2-bis[(2,2,2-trifluoroacetyl)oxymethyl]butyl 2,2,2-trifluoroacetate
CID 91694798
[2-[2,2-bis(3-oxobutanoyloxymethyl)butoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate
CID 154943777
ethane;propyl N-methylcarbamate
CID 142560404
iodomethyl N-methylcarbamate
CID 88927146
ethyl N-methylcarbamate;2,2,2-trifluoroacetic acid
CID 172727391

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(methylcarbamoyloxymethyl)butyl N-methylcarbamate?
The IUPAC name of 2,2-bis(methylcarbamoyloxymethyl)butyl N-methylcarbamate (CID 59137176) is 2,2-bis(methylcarbamoyloxymethyl)butyl N-methylcarbamate.
What is the SMILES notation for 2,2-bis(methylcarbamoyloxymethyl)butyl N-methylcarbamate?
The canonical SMILES for 2,2-bis(methylcarbamoyloxymethyl)butyl N-methylcarbamate is CCC(COC(=O)NC)(COC(=O)NC)COC(=O)NC.
What is the InChIKey of 2,2-bis(methylcarbamoyloxymethyl)butyl N-methylcarbamate?
The InChIKey is LIERWKPGDLEZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O6/c1-5-12(6-19-9(16)13-2,7-20-10(17)14-3)8-21-11(18)15-4/h5-8H2,1-4H3,(H,13,16)(H,14,17)(H,15,18).
What are the key properties of 2,2-bis(methylcarbamoyloxymethyl)butyl N-methylcarbamate?
2,2-bis(methylcarbamoyloxymethyl)butyl N-methylcarbamate has a molecular weight of 305.33 g/mol, XLogP of 0.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(methylcarbamoyloxymethyl)butyl N-methylcarbamate is sourced from PubChem (CID 59137176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).