(E)-4-[methyl(oxan-2-ylmethyl)amino]-4-oxobut-2-enoic acid

C11H17NO4 — CID 82238978

IUPAC(E)-4-[methyl(oxan-2-ylmethyl)amino]-4-oxobut-2-enoic acid
SMILESCN(CC1CCCCO1)C(=O)/C=C/C(=O)O
InChIInChI=1S/C11H17NO4/c1-12(10(13)5-6-11(14)15)8-9-4-2-3-7-16-9/h5-6,9H,2-4,7-8H2,1H3,(H,14,15)/b6-5+
InChIKeyUDQKKJOPKJIDJA-AATRIKPKSA-N
MW227.26 g/mol
LogP0.65
Rot. Bonds4

About (E)-4-[methyl(oxan-2-ylmethyl)amino]-4-oxobut-2-enoic acid

(E)-4-[methyl(oxan-2-ylmethyl)amino]-4-oxobut-2-enoic acid (PubChem CID 82238978) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (E)-4-[methyl(oxan-2-ylmethyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[methyl(oxan-2-ylmethyl)amino]-4-oxobut-2-enoic acid
PubChem CID82238978
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(E)-4-[methyl(oxan-2-ylmethyl)amino]-4-oxobut-2-enoic acid
SMILESCN(CC1CCCCO1)C(=O)/C=C/C(=O)O
InChIInChI=1S/C11H17NO4/c1-12(10(13)5-6-11(14)15)8-9-4-2-3-7-16-9/h5-6,9H,2-4,7-8H2,1H3,(H,14,15)/b6-5+
InChIKeyUDQKKJOPKJIDJA-AATRIKPKSA-N
XLogP0.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[methyl(oxan-2-ylmethyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[methyl(oxan-2-ylmethyl)amino]-4-oxobut-2-enoic acid (CID 82238978) is (E)-4-[methyl(oxan-2-ylmethyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[methyl(oxan-2-ylmethyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[methyl(oxan-2-ylmethyl)amino]-4-oxobut-2-enoic acid is CN(CC1CCCCO1)C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[methyl(oxan-2-ylmethyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is UDQKKJOPKJIDJA-AATRIKPKSA-N. The full InChI is InChI=1S/C11H17NO4/c1-12(10(13)5-6-11(14)15)8-9-4-2-3-7-16-9/h5-6,9H,2-4,7-8H2,1H3,(H,14,15)/b6-5+.
What are the key properties of (E)-4-[methyl(oxan-2-ylmethyl)amino]-4-oxobut-2-enoic acid?
(E)-4-[methyl(oxan-2-ylmethyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 227.26 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[methyl(oxan-2-ylmethyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 82238978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).