methyl N-[4-(2-methoxyethylamino)-4-oxobut-2-enoyl]carbamate

C9H14N2O5 — CID 58066867

IUPACmethyl N-[4-(2-methoxyethylamino)-4-oxobut-2-enoyl]carbamate
SMILESCOCCNC(=O)C=CC(=O)NC(=O)OC
InChIInChI=1S/C9H14N2O5/c1-15-6-5-10-7(12)3-4-8(13)11-9(14)16-2/h3-4H,5-6H2,1-2H3,(H,10,12)(H,11,13,14)
InChIKeyCOYOFPZCFNEFLK-UHFFFAOYSA-N
MW230.22 g/mol
LogP-0.81
Rot. Bonds5

About methyl N-[4-(2-methoxyethylamino)-4-oxobut-2-enoyl]carbamate

methyl N-[4-(2-methoxyethylamino)-4-oxobut-2-enoyl]carbamate (PubChem CID 58066867) has the molecular formula C9H14N2O5 and a molecular weight of 230.22 g/mol. Its IUPAC name is methyl N-[4-(2-methoxyethylamino)-4-oxobut-2-enoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-(2-methoxyethylamino)-4-oxobut-2-enoyl]carbamate
PubChem CID58066867
Molecular FormulaC9H14N2O5
Molecular Weight230.22 g/mol
Exact Mass230.09
IUPAC Namemethyl N-[4-(2-methoxyethylamino)-4-oxobut-2-enoyl]carbamate
SMILESCOCCNC(=O)C=CC(=O)NC(=O)OC
InChIInChI=1S/C9H14N2O5/c1-15-6-5-10-7(12)3-4-8(13)11-9(14)16-2/h3-4H,5-6H2,1-2H3,(H,10,12)(H,11,13,14)
InChIKeyCOYOFPZCFNEFLK-UHFFFAOYSA-N
XLogP-0.81
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(2-methoxyethylamino)-4-oxobut-2-enoyl]carbamate?
The IUPAC name of methyl N-[4-(2-methoxyethylamino)-4-oxobut-2-enoyl]carbamate (CID 58066867) is methyl N-[4-(2-methoxyethylamino)-4-oxobut-2-enoyl]carbamate.
What is the SMILES notation for methyl N-[4-(2-methoxyethylamino)-4-oxobut-2-enoyl]carbamate?
The canonical SMILES for methyl N-[4-(2-methoxyethylamino)-4-oxobut-2-enoyl]carbamate is COCCNC(=O)C=CC(=O)NC(=O)OC.
What is the InChIKey of methyl N-[4-(2-methoxyethylamino)-4-oxobut-2-enoyl]carbamate?
The InChIKey is COYOFPZCFNEFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O5/c1-15-6-5-10-7(12)3-4-8(13)11-9(14)16-2/h3-4H,5-6H2,1-2H3,(H,10,12)(H,11,13,14).
What are the key properties of methyl N-[4-(2-methoxyethylamino)-4-oxobut-2-enoyl]carbamate?
methyl N-[4-(2-methoxyethylamino)-4-oxobut-2-enoyl]carbamate has a molecular weight of 230.22 g/mol, XLogP of -0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(2-methoxyethylamino)-4-oxobut-2-enoyl]carbamate is sourced from PubChem (CID 58066867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).