methyl N-(2,2-diethoxyethyl)carbamate

C8H17NO4 — CID 568499

IUPACmethyl N-(2,2-diethoxyethyl)carbamate
SMILESCCOC(CNC(=O)OC)OCC
InChIInChI=1S/C8H17NO4/c1-4-12-7(13-5-2)6-9-8(10)11-3/h7H,4-6H2,1-3H3,(H,9,10)
InChIKeyFSIBUGBNIYWDHC-UHFFFAOYSA-N
MW191.23 g/mol
LogP0.74
Rot. Bonds6

About methyl N-(2,2-diethoxyethyl)carbamate

methyl N-(2,2-diethoxyethyl)carbamate (PubChem CID 568499) has the molecular formula C8H17NO4 and a molecular weight of 191.23 g/mol. Its IUPAC name is methyl N-(2,2-diethoxyethyl)carbamate.

Molecular Properties

Compound Namemethyl N-(2,2-diethoxyethyl)carbamate
PubChem CID568499
Molecular FormulaC8H17NO4
Molecular Weight191.23 g/mol
Exact Mass191.12
IUPAC Namemethyl N-(2,2-diethoxyethyl)carbamate
SMILESCCOC(CNC(=O)OC)OCC
InChIInChI=1S/C8H17NO4/c1-4-12-7(13-5-2)6-9-8(10)11-3/h7H,4-6H2,1-3H3,(H,9,10)
InChIKeyFSIBUGBNIYWDHC-UHFFFAOYSA-N
XLogP0.74
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl N-(2,2-diethoxyethyl)carbamate 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 methyl N-(2,2-diethoxyethyl)carbamate?
The IUPAC name of methyl N-(2,2-diethoxyethyl)carbamate (CID 568499) is methyl N-(2,2-diethoxyethyl)carbamate.
What is the SMILES notation for methyl N-(2,2-diethoxyethyl)carbamate?
The canonical SMILES for methyl N-(2,2-diethoxyethyl)carbamate is CCOC(CNC(=O)OC)OCC.
What is the InChIKey of methyl N-(2,2-diethoxyethyl)carbamate?
The InChIKey is FSIBUGBNIYWDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4/c1-4-12-7(13-5-2)6-9-8(10)11-3/h7H,4-6H2,1-3H3,(H,9,10).
What are the key properties of methyl N-(2,2-diethoxyethyl)carbamate?
methyl N-(2,2-diethoxyethyl)carbamate has a molecular weight of 191.23 g/mol, XLogP of 0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2,2-diethoxyethyl)carbamate is sourced from PubChem (CID 568499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).