methyl N-(2-ethyl-3-oxobutylidene)carbamate

C8H13NO3 — CID 123429084

IUPACmethyl N-(2-ethyl-3-oxobutylidene)carbamate
SMILESCCC(C=NC(=O)OC)C(C)=O
InChIInChI=1S/C8H13NO3/c1-4-7(6(2)10)5-9-8(11)12-3/h5,7H,4H2,1-3H3
InChIKeyXKIXQSJXQUEUBI-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.44
Rot. Bonds3

About methyl N-(2-ethyl-3-oxobutylidene)carbamate

methyl N-(2-ethyl-3-oxobutylidene)carbamate (PubChem CID 123429084) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl N-(2-ethyl-3-oxobutylidene)carbamate.

Molecular Properties

Compound Namemethyl N-(2-ethyl-3-oxobutylidene)carbamate
PubChem CID123429084
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl N-(2-ethyl-3-oxobutylidene)carbamate
SMILESCCC(C=NC(=O)OC)C(C)=O
InChIInChI=1S/C8H13NO3/c1-4-7(6(2)10)5-9-8(11)12-3/h5,7H,4H2,1-3H3
InChIKeyXKIXQSJXQUEUBI-UHFFFAOYSA-N
XLogP1.44
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N-(2-methyl-3-oxobutylidene)carbamate
CID 91500016
methyl N-(2-ethyl-4-methyl-3-oxohexylidene)carbamate
CID 123712471
3-(2-Methoxyethyliminomethyl)pentan-2-one
CID 123932222
methyl (NE)-N-(2-ethyl-3-oxobutylidene)carbamate
CID 143848589
methyl N-(2-ethyl-3-oxopentylidene)carbamate
CID 144037674
methyl (NE)-N-(2-acetyl-4-methylpentylidene)carbamate
CID 144042349
3-(Ethyliminomethyl)pentane-2,4-dione
CID 7156895
Methyl 2-[(2-acetyl-3-oxobutylidene)amino]acetate
CID 7196694

Frequently Asked Questions

What is the IUPAC name of methyl N-(2-ethyl-3-oxobutylidene)carbamate?
The IUPAC name of methyl N-(2-ethyl-3-oxobutylidene)carbamate (CID 123429084) is methyl N-(2-ethyl-3-oxobutylidene)carbamate.
What is the SMILES notation for methyl N-(2-ethyl-3-oxobutylidene)carbamate?
The canonical SMILES for methyl N-(2-ethyl-3-oxobutylidene)carbamate is CCC(C=NC(=O)OC)C(C)=O.
What is the InChIKey of methyl N-(2-ethyl-3-oxobutylidene)carbamate?
The InChIKey is XKIXQSJXQUEUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-4-7(6(2)10)5-9-8(11)12-3/h5,7H,4H2,1-3H3.
What are the key properties of methyl N-(2-ethyl-3-oxobutylidene)carbamate?
methyl N-(2-ethyl-3-oxobutylidene)carbamate has a molecular weight of 171.20 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2-ethyl-3-oxobutylidene)carbamate is sourced from PubChem (CID 123429084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).