[2-(methylcarbamoyloxymethyl)-2-(methylidenecarbamoyloxymethyl)butyl] N-methylcarbamate

C12H21N3O6 — CID 130427850

IUPAC[2-(methylcarbamoyloxymethyl)-2-(methylidenecarbamoyloxymethyl)butyl] N-methylcarbamate
SMILESC=NC(=O)OCC(CC)(COC(=O)NC)COC(=O)NC
InChIInChI=1S/C12H21N3O6/c1-5-12(6-19-9(16)13-2,7-20-10(17)14-3)8-21-11(18)15-4/h2,5-8H2,1,3-4H3,(H,14,17)(H,15,18)
InChIKeyPWJFUHFKNHQZIA-UHFFFAOYSA-N
MW303.32 g/mol
LogP0.93
Rot. Bonds7

About [2-(methylcarbamoyloxymethyl)-2-(methylidenecarbamoyloxymethyl)butyl] N-methylcarbamate

[2-(methylcarbamoyloxymethyl)-2-(methylidenecarbamoyloxymethyl)butyl] N-methylcarbamate (PubChem CID 130427850) has the molecular formula C12H21N3O6 and a molecular weight of 303.32 g/mol. Its IUPAC name is [2-(methylcarbamoyloxymethyl)-2-(methylidenecarbamoyloxymethyl)butyl] N-methylcarbamate.

Molecular Properties

Compound Name[2-(methylcarbamoyloxymethyl)-2-(methylidenecarbamoyloxymethyl)butyl] N-methylcarbamate
PubChem CID130427850
Molecular FormulaC12H21N3O6
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Name[2-(methylcarbamoyloxymethyl)-2-(methylidenecarbamoyloxymethyl)butyl] N-methylcarbamate
SMILESC=NC(=O)OCC(CC)(COC(=O)NC)COC(=O)NC
InChIInChI=1S/C12H21N3O6/c1-5-12(6-19-9(16)13-2,7-20-10(17)14-3)8-21-11(18)15-4/h2,5-8H2,1,3-4H3,(H,14,17)(H,15,18)
InChIKeyPWJFUHFKNHQZIA-UHFFFAOYSA-N
XLogP0.93
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(methylcarbamoyloxymethyl)butyl N-methylcarbamate
CID 59137176
[2-(carbamoyloxymethyl)-2-(methylcarbamoyloxymethyl)butyl] N-methylcarbamate;ethane
CID 171636121
2,2-bis(hydroxymethyl)butyl N-methylcarbamate
CID 87800548
2,2,3,3,3-pentafluoropropyl N-methylcarbamate
CID 141285838
[2-(carbamoylcarbamoyloxymethyl)-2-ethylbutyl] N-carbamoylcarbamate
CID 121223659
ethyl N-methylcarbamate;formaldehyde
CID 160650405
2,2-bis[(2,2,2-trifluoroacetyl)oxymethyl]butyl 2,2,2-trifluoroacetate
CID 91694798
ethyl N-methylcarbamate;2,2,2-trifluoroacetic acid
CID 172727391
[2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4-chloro-4-oxobutanoate
CID 155594041
methylcarbamoyloxymethylsulfanylmethyl N-methylcarbamate
CID 175278368
[2-(carbamoyloxymethyl)-2-(methylcarbamoyloxymethyl)-3-(propan-2-ylcarbamoyloxy)propyl] N-ethylcarbamate
CID 145215020
2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butyl 4-chloro-4-oxobutanoate;4-chloro-4-oxobutanoic acid
CID 175337125

Frequently Asked Questions

What is the IUPAC name of [2-(methylcarbamoyloxymethyl)-2-(methylidenecarbamoyloxymethyl)butyl] N-methylcarbamate?
The IUPAC name of [2-(methylcarbamoyloxymethyl)-2-(methylidenecarbamoyloxymethyl)butyl] N-methylcarbamate (CID 130427850) is [2-(methylcarbamoyloxymethyl)-2-(methylidenecarbamoyloxymethyl)butyl] N-methylcarbamate.
What is the SMILES notation for [2-(methylcarbamoyloxymethyl)-2-(methylidenecarbamoyloxymethyl)butyl] N-methylcarbamate?
The canonical SMILES for [2-(methylcarbamoyloxymethyl)-2-(methylidenecarbamoyloxymethyl)butyl] N-methylcarbamate is C=NC(=O)OCC(CC)(COC(=O)NC)COC(=O)NC.
What is the InChIKey of [2-(methylcarbamoyloxymethyl)-2-(methylidenecarbamoyloxymethyl)butyl] N-methylcarbamate?
The InChIKey is PWJFUHFKNHQZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O6/c1-5-12(6-19-9(16)13-2,7-20-10(17)14-3)8-21-11(18)15-4/h2,5-8H2,1,3-4H3,(H,14,17)(H,15,18).
What are the key properties of [2-(methylcarbamoyloxymethyl)-2-(methylidenecarbamoyloxymethyl)butyl] N-methylcarbamate?
[2-(methylcarbamoyloxymethyl)-2-(methylidenecarbamoyloxymethyl)butyl] N-methylcarbamate has a molecular weight of 303.32 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylcarbamoyloxymethyl)-2-(methylidenecarbamoyloxymethyl)butyl] N-methylcarbamate is sourced from PubChem (CID 130427850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).