2,2-bis(methylcarbamoyloxymethyl)butyl propanoate

C13H24N2O6 — CID 58165691

IUPAC2,2-bis(methylcarbamoyloxymethyl)butyl propanoate
SMILESCCC(=O)OCC(CC)(COC(=O)NC)COC(=O)NC
InChIInChI=1S/C13H24N2O6/c1-5-10(16)19-7-13(6-2,8-20-11(17)14-3)9-21-12(18)15-4/h5-9H2,1-4H3,(H,14,17)(H,15,18)
InChIKeyONRDKXOSMYXGPZ-UHFFFAOYSA-N
MW304.34 g/mol
LogP1.05
Rot. Bonds8

About 2,2-bis(methylcarbamoyloxymethyl)butyl propanoate

2,2-bis(methylcarbamoyloxymethyl)butyl propanoate (PubChem CID 58165691) has the molecular formula C13H24N2O6 and a molecular weight of 304.34 g/mol. Its IUPAC name is 2,2-bis(methylcarbamoyloxymethyl)butyl propanoate.

Molecular Properties

Compound Name2,2-bis(methylcarbamoyloxymethyl)butyl propanoate
PubChem CID58165691
Molecular FormulaC13H24N2O6
Molecular Weight304.34 g/mol
Exact Mass304.16
IUPAC Name2,2-bis(methylcarbamoyloxymethyl)butyl propanoate
SMILESCCC(=O)OCC(CC)(COC(=O)NC)COC(=O)NC
InChIInChI=1S/C13H24N2O6/c1-5-10(16)19-7-13(6-2,8-20-11(17)14-3)9-21-12(18)15-4/h5-9H2,1-4H3,(H,14,17)(H,15,18)
InChIKeyONRDKXOSMYXGPZ-UHFFFAOYSA-N
XLogP1.05
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,2-bis(methylcarbamoyloxymethyl)butyl propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(methylcarbamoyloxymethyl)butyl propanoate?
The IUPAC name of 2,2-bis(methylcarbamoyloxymethyl)butyl propanoate (CID 58165691) is 2,2-bis(methylcarbamoyloxymethyl)butyl propanoate.
What is the SMILES notation for 2,2-bis(methylcarbamoyloxymethyl)butyl propanoate?
The canonical SMILES for 2,2-bis(methylcarbamoyloxymethyl)butyl propanoate is CCC(=O)OCC(CC)(COC(=O)NC)COC(=O)NC.
What is the InChIKey of 2,2-bis(methylcarbamoyloxymethyl)butyl propanoate?
The InChIKey is ONRDKXOSMYXGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O6/c1-5-10(16)19-7-13(6-2,8-20-11(17)14-3)9-21-12(18)15-4/h5-9H2,1-4H3,(H,14,17)(H,15,18).
What are the key properties of 2,2-bis(methylcarbamoyloxymethyl)butyl propanoate?
2,2-bis(methylcarbamoyloxymethyl)butyl propanoate has a molecular weight of 304.34 g/mol, XLogP of 1.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(methylcarbamoyloxymethyl)butyl propanoate is sourced from PubChem (CID 58165691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).