4-but-3-ynoyl-2-methylmorpholine-3-carboxylic acid

C10H13NO4 — CID 130657220

IUPAC4-but-3-ynoyl-2-methylmorpholine-3-carboxylic acid
SMILESC#CCC(=O)N1CCOC(C)C1C(=O)O
InChIInChI=1S/C10H13NO4/c1-3-4-8(12)11-5-6-15-7(2)9(11)10(13)14/h1,7,9H,4-6H2,2H3,(H,13,14)
InChIKeyXBOWZIQNILQOOB-UHFFFAOYSA-N
MW211.22 g/mol
LogP-0.29
Rot. Bonds2

About 4-but-3-ynoyl-2-methylmorpholine-3-carboxylic acid

4-but-3-ynoyl-2-methylmorpholine-3-carboxylic acid (PubChem CID 130657220) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 4-but-3-ynoyl-2-methylmorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-but-3-ynoyl-2-methylmorpholine-3-carboxylic acid
PubChem CID130657220
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name4-but-3-ynoyl-2-methylmorpholine-3-carboxylic acid
SMILESC#CCC(=O)N1CCOC(C)C1C(=O)O
InChIInChI=1S/C10H13NO4/c1-3-4-8(12)11-5-6-15-7(2)9(11)10(13)14/h1,7,9H,4-6H2,2H3,(H,13,14)
InChIKeyXBOWZIQNILQOOB-UHFFFAOYSA-N
XLogP-0.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-4-[(tert-butoxy)carbonyl]-2-methylmorpholine-3-carboxylic acid
CID 86306040
2-Methyl-4-(2,2,2-trifluoroacetyl)morpholine-3-carboxylic acid
CID 130605059
4-Acetyl-6-(trifluoromethyl)morpholine-3-carboxylic acid
CID 165752507
rac-(3R,6S)-4-acetyl-6-(trifluoromethyl)morpholine-3-carboxylic acid
CID 165755550
rac-(3R,6R)-4-acetyl-6-(trifluoromethyl)morpholine-3-carboxylic acid
CID 165755667
(3R,6S)-6-methyl-4-(2,2,2-trifluoroacetyl)morpholine-3-carboxylic acid
CID 165771865
(3S,6R)-6-methyl-4-(trifluoroacetyl)morpholine-3-carboxylic acid
CID 165907892
(2R,6S)-2,6-dimethyl-4-(2,2,2-trifluoroacetyl)morpholine-3-carboxylic acid
CID 165908327
(2R,3S)-2-methyl-4-(trifluoroacetyl)morpholine-3-carboxylic acid
CID 165914631
(2S,3R)-2-methyl-4-(trifluoroacetyl)morpholine-3-carboxylic acid
CID 165914974
(3S,6S)-6-methyl-4-(trifluoroacetyl)morpholine-3-carboxylic acid
CID 165915531
(3R,6R)-6-methyl-4-(2,2,2-trifluoroacetyl)morpholine-3-carboxylic acid
CID 165937937

Frequently Asked Questions

What is the IUPAC name of 4-but-3-ynoyl-2-methylmorpholine-3-carboxylic acid?
The IUPAC name of 4-but-3-ynoyl-2-methylmorpholine-3-carboxylic acid (CID 130657220) is 4-but-3-ynoyl-2-methylmorpholine-3-carboxylic acid.
What is the SMILES notation for 4-but-3-ynoyl-2-methylmorpholine-3-carboxylic acid?
The canonical SMILES for 4-but-3-ynoyl-2-methylmorpholine-3-carboxylic acid is C#CCC(=O)N1CCOC(C)C1C(=O)O.
What is the InChIKey of 4-but-3-ynoyl-2-methylmorpholine-3-carboxylic acid?
The InChIKey is XBOWZIQNILQOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-3-4-8(12)11-5-6-15-7(2)9(11)10(13)14/h1,7,9H,4-6H2,2H3,(H,13,14).
What are the key properties of 4-but-3-ynoyl-2-methylmorpholine-3-carboxylic acid?
4-but-3-ynoyl-2-methylmorpholine-3-carboxylic acid has a molecular weight of 211.22 g/mol, XLogP of -0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-ynoyl-2-methylmorpholine-3-carboxylic acid is sourced from PubChem (CID 130657220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).