2-(2-morpholin-4-ylethyl)-3-propan-2-ylbut-2-enedioic acid

C13H21NO5 — CID 154077862

IUPAC2-(2-morpholin-4-ylethyl)-3-propan-2-ylbut-2-enedioic acid
SMILESCC(C)C(C(=O)O)=C(CCN1CCOCC1)C(=O)O
InChIInChI=1S/C13H21NO5/c1-9(2)11(13(17)18)10(12(15)16)3-4-14-5-7-19-8-6-14/h9H,3-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyDSLIPNCEEKNEBR-UHFFFAOYSA-N
MW271.31 g/mol
LogP0.83
Rot. Bonds6

About 2-(2-morpholin-4-ylethyl)-3-propan-2-ylbut-2-enedioic acid

2-(2-morpholin-4-ylethyl)-3-propan-2-ylbut-2-enedioic acid (PubChem CID 154077862) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 2-(2-morpholin-4-ylethyl)-3-propan-2-ylbut-2-enedioic acid.

Molecular Properties

Compound Name2-(2-morpholin-4-ylethyl)-3-propan-2-ylbut-2-enedioic acid
PubChem CID154077862
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name2-(2-morpholin-4-ylethyl)-3-propan-2-ylbut-2-enedioic acid
SMILESCC(C)C(C(=O)O)=C(CCN1CCOCC1)C(=O)O
InChIInChI=1S/C13H21NO5/c1-9(2)11(13(17)18)10(12(15)16)3-4-14-5-7-19-8-6-14/h9H,3-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyDSLIPNCEEKNEBR-UHFFFAOYSA-N
XLogP0.83
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(6-morpholin-4-ylhexyl)-3-propan-2-ylbut-2-enedioic acid
CID 154077710
2-(2,3-dimethylbutyl)-3-(2-morpholin-4-ylethyl)but-2-enedioic acid
CID 154077832
2-(2-methylbutyl)-3-(4-morpholin-4-ylbutyl)but-2-enedioic acid
CID 154077740
ethane;2-morpholin-4-ylethyl 2-methylpropanoate
CID 156731056
ethane;3-morpholin-4-ylpropyl 2-methylpropanoate
CID 172564142
3-morpholin-4-ylpropanoyl chloride
CID 18967893
hydroxymethyl 3-morpholin-4-ylpropanoate
CID 166468401
2-methyl-5-morpholin-4-ylpentanoic acid
CID 20751269
2-methyl-4-morpholin-4-ylbutanoate;hydrochloride
CID 23621496
2-hydroxyethyl 2-methylpropanoate;2-morpholin-4-ylethyl 2-methylpropanoate
CID 158502443
3-morpholin-4-ylpropanoyl chloride;hydrochloride
CID 19856369
N-methyl-3-morpholin-4-ylpropanamide;hydrochloride
CID 45264777

Frequently Asked Questions

What is the IUPAC name of 2-(2-morpholin-4-ylethyl)-3-propan-2-ylbut-2-enedioic acid?
The IUPAC name of 2-(2-morpholin-4-ylethyl)-3-propan-2-ylbut-2-enedioic acid (CID 154077862) is 2-(2-morpholin-4-ylethyl)-3-propan-2-ylbut-2-enedioic acid.
What is the SMILES notation for 2-(2-morpholin-4-ylethyl)-3-propan-2-ylbut-2-enedioic acid?
The canonical SMILES for 2-(2-morpholin-4-ylethyl)-3-propan-2-ylbut-2-enedioic acid is CC(C)C(C(=O)O)=C(CCN1CCOCC1)C(=O)O.
What is the InChIKey of 2-(2-morpholin-4-ylethyl)-3-propan-2-ylbut-2-enedioic acid?
The InChIKey is DSLIPNCEEKNEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5/c1-9(2)11(13(17)18)10(12(15)16)3-4-14-5-7-19-8-6-14/h9H,3-8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-(2-morpholin-4-ylethyl)-3-propan-2-ylbut-2-enedioic acid?
2-(2-morpholin-4-ylethyl)-3-propan-2-ylbut-2-enedioic acid has a molecular weight of 271.31 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-morpholin-4-ylethyl)-3-propan-2-ylbut-2-enedioic acid is sourced from PubChem (CID 154077862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).