methyl N-(2-oxoethyl)carbamate

C4H7NO3 — CID 19994812

IUPACmethyl N-(2-oxoethyl)carbamate
SMILESCOC(=O)NCC=O
InChIInChI=1S/C4H7NO3/c1-8-4(7)5-2-3-6/h3H,2H2,1H3,(H,5,7)
InChIKeyORGKXXNYFKQYHY-UHFFFAOYSA-N
MW117.10 g/mol
LogP-0.46
Rot. Bonds2

About methyl N-(2-oxoethyl)carbamate

methyl N-(2-oxoethyl)carbamate (PubChem CID 19994812) has the molecular formula C4H7NO3 and a molecular weight of 117.10 g/mol. Its IUPAC name is methyl N-(2-oxoethyl)carbamate.

Molecular Properties

Compound Namemethyl N-(2-oxoethyl)carbamate
PubChem CID19994812
Molecular FormulaC4H7NO3
Molecular Weight117.10 g/mol
Exact Mass117.04
IUPAC Namemethyl N-(2-oxoethyl)carbamate
SMILESCOC(=O)NCC=O
InChIInChI=1S/C4H7NO3/c1-8-4(7)5-2-3-6/h3H,2H2,1H3,(H,5,7)
InChIKeyORGKXXNYFKQYHY-UHFFFAOYSA-N
XLogP-0.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.10
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-(2-oxoethyl)carbamate?
The IUPAC name of methyl N-(2-oxoethyl)carbamate (CID 19994812) is methyl N-(2-oxoethyl)carbamate.
What is the SMILES notation for methyl N-(2-oxoethyl)carbamate?
The canonical SMILES for methyl N-(2-oxoethyl)carbamate is COC(=O)NCC=O.
What is the InChIKey of methyl N-(2-oxoethyl)carbamate?
The InChIKey is ORGKXXNYFKQYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO3/c1-8-4(7)5-2-3-6/h3H,2H2,1H3,(H,5,7).
What are the key properties of methyl N-(2-oxoethyl)carbamate?
methyl N-(2-oxoethyl)carbamate has a molecular weight of 117.10 g/mol, XLogP of -0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2-oxoethyl)carbamate is sourced from PubChem (CID 19994812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).