2-methyl-3-morpholin-4-ylprop-2-enoic acid;2-methylprop-2-enoic acid;morpholine

C16H28N2O6 — CID 158430166

IUPAC2-methyl-3-morpholin-4-ylprop-2-enoic acid;2-methylprop-2-enoic acid;morpholine
SMILESC1COCCN1.C=C(C)C(=O)O.CC(=CN1CCOCC1)C(=O)O
InChIInChI=1S/C8H13NO3.C4H9NO.C4H6O2/c1-7(8(10)11)6-9-2-4-12-5-3-9;1-3-6-4-2-5-1;1-3(2)4(5)6/h6H,2-5H2,1H3,(H,10,11);5H,1-4H2;1H2,2H3,(H,5,6)
InChIKeyHBOCQFWFYIQFEP-UHFFFAOYSA-N
MW344.41 g/mol
LogP0.56
Rot. Bonds3

About 2-methyl-3-morpholin-4-ylprop-2-enoic acid;2-methylprop-2-enoic acid;morpholine

2-methyl-3-morpholin-4-ylprop-2-enoic acid;2-methylprop-2-enoic acid;morpholine (PubChem CID 158430166) has the molecular formula C16H28N2O6 and a molecular weight of 344.41 g/mol. Its IUPAC name is 2-methyl-3-morpholin-4-ylprop-2-enoic acid;2-methylprop-2-enoic acid;morpholine.

Molecular Properties

Compound Name2-methyl-3-morpholin-4-ylprop-2-enoic acid;2-methylprop-2-enoic acid;morpholine
PubChem CID158430166
Molecular FormulaC16H28N2O6
Molecular Weight344.41 g/mol
Exact Mass344.19
IUPAC Name2-methyl-3-morpholin-4-ylprop-2-enoic acid;2-methylprop-2-enoic acid;morpholine
SMILESC1COCCN1.C=C(C)C(=O)O.CC(=CN1CCOCC1)C(=O)O
InChIInChI=1S/C8H13NO3.C4H9NO.C4H6O2/c1-7(8(10)11)6-9-2-4-12-5-3-9;1-3-6-4-2-5-1;1-3(2)4(5)6/h6H,2-5H2,1H3,(H,10,11);5H,1-4H2;1H2,2H3,(H,5,6)
InChIKeyHBOCQFWFYIQFEP-UHFFFAOYSA-N
XLogP0.56
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane-1,2-diol;2-methylprop-2-enoic acid;morpholine;bis(2-sulfanylacetic acid)
CID 174824254
2-methyl-4-morpholin-4-ylhexa-2,5-dienoic acid
CID 69340391
2-methylprop-2-enoic acid;oxolane;prop-2-enoic acid
CID 174765174
disodium;2-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)propanedioic acid
CID 19917396
formic acid;morpholine
CID 13094120
benzene;formic acid;morpholine
CID 158324821
(2S)-2-amino-3-methylbutanoic acid;morpholine
CID 68520693
ethane;morpholine
CID 91516807
chromium;bis(2-methylprop-2-enoic acid);hydrate
CID 165107719
ethene;morpholine
CID 161116675
1,4-dimethylpiperazine;morpholine
CID 157159572
2,2,5,5-tetramethyl-4-(morpholin-4-ylmethylidene)hexan-3-one
CID 71319313

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-morpholin-4-ylprop-2-enoic acid;2-methylprop-2-enoic acid;morpholine?
The IUPAC name of 2-methyl-3-morpholin-4-ylprop-2-enoic acid;2-methylprop-2-enoic acid;morpholine (CID 158430166) is 2-methyl-3-morpholin-4-ylprop-2-enoic acid;2-methylprop-2-enoic acid;morpholine.
What is the SMILES notation for 2-methyl-3-morpholin-4-ylprop-2-enoic acid;2-methylprop-2-enoic acid;morpholine?
The canonical SMILES for 2-methyl-3-morpholin-4-ylprop-2-enoic acid;2-methylprop-2-enoic acid;morpholine is C1COCCN1.C=C(C)C(=O)O.CC(=CN1CCOCC1)C(=O)O.
What is the InChIKey of 2-methyl-3-morpholin-4-ylprop-2-enoic acid;2-methylprop-2-enoic acid;morpholine?
The InChIKey is HBOCQFWFYIQFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3.C4H9NO.C4H6O2/c1-7(8(10)11)6-9-2-4-12-5-3-9;1-3-6-4-2-5-1;1-3(2)4(5)6/h6H,2-5H2,1H3,(H,10,11);5H,1-4H2;1H2,2H3,(H,5,6).
What are the key properties of 2-methyl-3-morpholin-4-ylprop-2-enoic acid;2-methylprop-2-enoic acid;morpholine?
2-methyl-3-morpholin-4-ylprop-2-enoic acid;2-methylprop-2-enoic acid;morpholine has a molecular weight of 344.41 g/mol, XLogP of 0.56, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-morpholin-4-ylprop-2-enoic acid;2-methylprop-2-enoic acid;morpholine is sourced from PubChem (CID 158430166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).