(E)-2-methyl-3-morpholin-4-ylbut-2-enoic acid

C9H15NO3 — CID 66776820

IUPAC(E)-2-methyl-3-morpholin-4-ylbut-2-enoic acid
SMILESC/C(C(=O)O)=C(/C)N1CCOCC1
InChIInChI=1S/C9H15NO3/c1-7(9(11)12)8(2)10-3-5-13-6-4-10/h3-6H2,1-2H3,(H,11,12)/b8-7+
InChIKeyZUBKSVYGGSIWFU-BQYQJAHWSA-N
MW185.22 g/mol
LogP0.70
Rot. Bonds2

About (E)-2-methyl-3-morpholin-4-ylbut-2-enoic acid

(E)-2-methyl-3-morpholin-4-ylbut-2-enoic acid (PubChem CID 66776820) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (E)-2-methyl-3-morpholin-4-ylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-morpholin-4-ylbut-2-enoic acid
PubChem CID66776820
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(E)-2-methyl-3-morpholin-4-ylbut-2-enoic acid
SMILESC/C(C(=O)O)=C(/C)N1CCOCC1
InChIInChI=1S/C9H15NO3/c1-7(9(11)12)8(2)10-3-5-13-6-4-10/h3-6H2,1-2H3,(H,11,12)/b8-7+
InChIKeyZUBKSVYGGSIWFU-BQYQJAHWSA-N
XLogP0.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.70
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

2,3-dimethyl-4-(1,4-oxazepan-4-yl)-4-oxobut-2-enoic acid
CID 76992411
1-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)ethanone
CID 20707611
1-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)ethanone
CID 10335257
1-(1,4,7-trioxa-10-azacyclododec-10-yl)ethanone
CID 949153
2-morpholin-4-ylbut-2-enoic acid;hydrochloride
CID 174202457
2,3-dimethyl-4-morpholin-4-yl-4-oxobutanoic acid
CID 21025679
N-acetylmorpholine-4-carboxamide
CID 102407930
2-hydroxy-3-morpholin-4-yl-3-oxopropanoic acid
CID 140976949
(2S)-2-chloro-1-morpholin-4-ylpropan-1-one
CID 2434799
4-morpholin-4-ylpent-3-en-2-one
CID 592427
[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamic acid
CID 67759315
2-(methoxyamino)-1-morpholin-4-ylethanone
CID 60702997

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-morpholin-4-ylbut-2-enoic acid?
The IUPAC name of (E)-2-methyl-3-morpholin-4-ylbut-2-enoic acid (CID 66776820) is (E)-2-methyl-3-morpholin-4-ylbut-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-3-morpholin-4-ylbut-2-enoic acid?
The canonical SMILES for (E)-2-methyl-3-morpholin-4-ylbut-2-enoic acid is C/C(C(=O)O)=C(/C)N1CCOCC1.
What is the InChIKey of (E)-2-methyl-3-morpholin-4-ylbut-2-enoic acid?
The InChIKey is ZUBKSVYGGSIWFU-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H15NO3/c1-7(9(11)12)8(2)10-3-5-13-6-4-10/h3-6H2,1-2H3,(H,11,12)/b8-7+.
What are the key properties of (E)-2-methyl-3-morpholin-4-ylbut-2-enoic acid?
(E)-2-methyl-3-morpholin-4-ylbut-2-enoic acid has a molecular weight of 185.22 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-morpholin-4-ylbut-2-enoic acid is sourced from PubChem (CID 66776820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).