ethyl N-[2-(ethoxymethylidene)-3-oxobutanoyl]carbamate

C10H15NO5 — CID 5243970

IUPACethyl N-[2-(ethoxymethylidene)-3-oxobutanoyl]carbamate
SMILESCCOC=C(C(C)=O)C(=O)NC(=O)OCC
InChIInChI=1S/C10H15NO5/c1-4-15-6-8(7(3)12)9(13)11-10(14)16-5-2/h6H,4-5H2,1-3H3,(H,11,13,14)
InChIKeyKRTFGTTVUWRYSJ-UHFFFAOYSA-N
MW229.23 g/mol
LogP0.77
Rot. Bonds5

About ethyl N-[2-(ethoxymethylidene)-3-oxobutanoyl]carbamate

ethyl N-[2-(ethoxymethylidene)-3-oxobutanoyl]carbamate (PubChem CID 5243970) has the molecular formula C10H15NO5 and a molecular weight of 229.23 g/mol. Its IUPAC name is ethyl N-[2-(ethoxymethylidene)-3-oxobutanoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(ethoxymethylidene)-3-oxobutanoyl]carbamate
PubChem CID5243970
Molecular FormulaC10H15NO5
Molecular Weight229.23 g/mol
Exact Mass229.10
IUPAC Nameethyl N-[2-(ethoxymethylidene)-3-oxobutanoyl]carbamate
SMILESCCOC=C(C(C)=O)C(=O)NC(=O)OCC
InChIInChI=1S/C10H15NO5/c1-4-15-6-8(7(3)12)9(13)11-10(14)16-5-2/h6H,4-5H2,1-3H3,(H,11,13,14)
InChIKeyKRTFGTTVUWRYSJ-UHFFFAOYSA-N
XLogP0.77
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-ethoxy-2-(ethoxycarbonylcarbamoyl)prop-2-enoic acid
CID 118092145
methyl 2-(ethoxymethylidene)-3-oxobutanoate
CID 54517351
ethyl 3-ethoxy-2-(propanoylcarbamoyl)prop-2-enoate
CID 3399368
propan-2-yl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate
CID 88811779
ethyl 2-(ethoxymethylidene)-3-methylbut-3-enoate
CID 165050811
cobalt;ethyl N-(ethoxycarbonylcarbamoyl)carbamate
CID 160975753
N-(3,4-dichlorophenyl)-2-(ethoxymethylidene)-3-oxobutanamide
CID 71393577
ethyl N-[(Z)-2-cyano-3-hydroxyprop-2-enoyl]carbamate
CID 143550821
methyl 3-amino-2-(ethoxycarbonylcarbamoyl)but-2-enoate
CID 76557921
ethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate
CID 10774397
diethyl 2-(aminomethylidene)propanedioate;diethyl 2-(ethoxymethylidene)propanedioate
CID 158311966
ethyl N-hydroxycarbamate
CID 11510

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(ethoxymethylidene)-3-oxobutanoyl]carbamate?
The IUPAC name of ethyl N-[2-(ethoxymethylidene)-3-oxobutanoyl]carbamate (CID 5243970) is ethyl N-[2-(ethoxymethylidene)-3-oxobutanoyl]carbamate.
What is the SMILES notation for ethyl N-[2-(ethoxymethylidene)-3-oxobutanoyl]carbamate?
The canonical SMILES for ethyl N-[2-(ethoxymethylidene)-3-oxobutanoyl]carbamate is CCOC=C(C(C)=O)C(=O)NC(=O)OCC.
What is the InChIKey of ethyl N-[2-(ethoxymethylidene)-3-oxobutanoyl]carbamate?
The InChIKey is KRTFGTTVUWRYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5/c1-4-15-6-8(7(3)12)9(13)11-10(14)16-5-2/h6H,4-5H2,1-3H3,(H,11,13,14).
What are the key properties of ethyl N-[2-(ethoxymethylidene)-3-oxobutanoyl]carbamate?
ethyl N-[2-(ethoxymethylidene)-3-oxobutanoyl]carbamate has a molecular weight of 229.23 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(ethoxymethylidene)-3-oxobutanoyl]carbamate is sourced from PubChem (CID 5243970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).