(E)-4-(2-methylmorpholin-4-yl)-4-oxobut-2-enoic acid

C9H13NO4 — CID 16772464

IUPAC(E)-4-(2-methylmorpholin-4-yl)-4-oxobut-2-enoic acid
SMILESCC1CN(C(=O)/C=C/C(=O)O)CCO1
InChIInChI=1S/C9H13NO4/c1-7-6-10(4-5-14-7)8(11)2-3-9(12)13/h2-3,7H,4-6H2,1H3,(H,12,13)/b3-2+
InChIKeySSHADLJTGHVHCT-NSCUHMNNSA-N
MW199.21 g/mol
LogP-0.13
Rot. Bonds2

About (E)-4-(2-methylmorpholin-4-yl)-4-oxobut-2-enoic acid

(E)-4-(2-methylmorpholin-4-yl)-4-oxobut-2-enoic acid (PubChem CID 16772464) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is (E)-4-(2-methylmorpholin-4-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-methylmorpholin-4-yl)-4-oxobut-2-enoic acid
PubChem CID16772464
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name(E)-4-(2-methylmorpholin-4-yl)-4-oxobut-2-enoic acid
SMILESCC1CN(C(=O)/C=C/C(=O)O)CCO1
InChIInChI=1S/C9H13NO4/c1-7-6-10(4-5-14-7)8(11)2-3-9(12)13/h2-3,7H,4-6H2,1H3,(H,12,13)/b3-2+
InChIKeySSHADLJTGHVHCT-NSCUHMNNSA-N
XLogP-0.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.13
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

4-(Morpholin-4-yl)-4-oxobut-2-enoic acid
CID 676533
4-Morpholin-4-yl-4-oxobut-2-enoic acid
CID 229046
Acrylic Acid Acryloyl Morpholine
CID 131714625
(Z)-4-morpholin-4-yl-4-oxobut-2-enoic acid
CID 1678756
(E)-4-(1-morpholin-4-yl-1-oxopropan-2-yl)oxy-4-oxobut-2-enoic acid
CID 67281576
4-(1-Morpholin-4-yl-1-oxopropan-2-yl)oxy-4-oxobut-2-enoic acid
CID 67281577
(E)-but-2-enedioic acid;2-methyl-1-morpholin-4-ylpropan-1-one
CID 68422293
4,4-dimethylmorpholin-4-ium;(Z)-4-hydroxy-4-oxobut-2-enoate
CID 69918132
4,4-Dimethylmorpholin-4-ium;4-hydroxy-4-oxobut-2-enoate
CID 69918135
4,4-dimethylmorpholin-4-ium;(E)-4-hydroxy-4-oxobut-2-enoate
CID 69918228
methyl (E)-4-morpholin-4-yl-4-oxobut-2-enoate
CID 70078574
(Z)-4-[bis(2-hydroxypropyl)amino]-4-oxobut-2-enoic acid
CID 101786955

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-methylmorpholin-4-yl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(2-methylmorpholin-4-yl)-4-oxobut-2-enoic acid (CID 16772464) is (E)-4-(2-methylmorpholin-4-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(2-methylmorpholin-4-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(2-methylmorpholin-4-yl)-4-oxobut-2-enoic acid is CC1CN(C(=O)/C=C/C(=O)O)CCO1.
What is the InChIKey of (E)-4-(2-methylmorpholin-4-yl)-4-oxobut-2-enoic acid?
The InChIKey is SSHADLJTGHVHCT-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H13NO4/c1-7-6-10(4-5-14-7)8(11)2-3-9(12)13/h2-3,7H,4-6H2,1H3,(H,12,13)/b3-2+.
What are the key properties of (E)-4-(2-methylmorpholin-4-yl)-4-oxobut-2-enoic acid?
(E)-4-(2-methylmorpholin-4-yl)-4-oxobut-2-enoic acid has a molecular weight of 199.21 g/mol, XLogP of -0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-methylmorpholin-4-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 16772464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).