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

C11H17NO4 — CID 61431988

IUPAC4-[methyl(oxan-2-ylmethyl)amino]-4-oxobut-2-enoic acid
SMILESCN(CC1CCCCO1)C(=O)C=CC(=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)
InChIKeyUDQKKJOPKJIDJA-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.65
Rot. Bonds4

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

4-[methyl(oxan-2-ylmethyl)amino]-4-oxobut-2-enoic acid (PubChem CID 61431988) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 4-[methyl(oxan-2-ylmethyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[methyl(oxan-2-ylmethyl)amino]-4-oxobut-2-enoic acid
PubChem CID61431988
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name4-[methyl(oxan-2-ylmethyl)amino]-4-oxobut-2-enoic acid
SMILESCN(CC1CCCCO1)C(=O)C=CC(=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)
InChIKeyUDQKKJOPKJIDJA-UHFFFAOYSA-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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Related Compounds

(E)-4-(10-morpholin-4-yldecan-5-yloxy)-4-oxobut-2-enoic acid
CID 89724656
(E)-4-(8-morpholin-4-yloctan-3-yloxy)-4-oxobut-2-enoic acid
CID 89724729
4-(10-Morpholin-4-yldecan-5-yloxy)-4-oxobut-2-enoic acid
CID 173515328
4-(8-Morpholin-4-yloctan-3-yloxy)-4-oxobut-2-enoic acid
CID 173515335
(E)-4-(2,6-dimethylmorpholin-4-yl)-4-oxobut-2-enoic acid
CID 16771565
(E)-4-(2-methylmorpholin-4-yl)-4-oxobut-2-enoic acid
CID 16772464
(E)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxobut-2-enoic acid
CID 29896590
(E)-4-(2-ethylmorpholin-4-yl)-4-oxobut-2-enoic acid
CID 43562558
(E)-4-(5-ethyl-2-methylmorpholin-4-yl)-4-oxobut-2-enoic acid
CID 43578289
(E)-4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]but-2-enoic acid
CID 54874821
(E)-4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-oxobut-2-enoic acid
CID 54875351
(E)-4-(2-ethoxycarbonylpiperidin-1-yl)-4-oxobut-2-enoic acid
CID 54876283

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(oxan-2-ylmethyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[methyl(oxan-2-ylmethyl)amino]-4-oxobut-2-enoic acid (CID 61431988) is 4-[methyl(oxan-2-ylmethyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[methyl(oxan-2-ylmethyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[methyl(oxan-2-ylmethyl)amino]-4-oxobut-2-enoic acid is CN(CC1CCCCO1)C(=O)C=CC(=O)O.
What is the InChIKey of 4-[methyl(oxan-2-ylmethyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is UDQKKJOPKJIDJA-UHFFFAOYSA-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).
What are the key properties of 4-[methyl(oxan-2-ylmethyl)amino]-4-oxobut-2-enoic acid?
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 4-[methyl(oxan-2-ylmethyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 61431988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).