(E)-3-[(2R)-4-iodomorpholin-2-yl]-2-methylprop-2-enoic acid

C8H12INO3 — CID 134534027

IUPAC(E)-3-[(2R)-4-iodomorpholin-2-yl]-2-methylprop-2-enoic acid
SMILESC/C(=C\[C@@H]1CN(I)CCO1)C(=O)O
InChIInChI=1S/C8H12INO3/c1-6(8(11)12)4-7-5-10(9)2-3-13-7/h4,7H,2-3,5H2,1H3,(H,11,12)/b6-4+/t7-/m1/s1
InChIKeyNGLFXWSQSGCEOD-PTYLAXBQSA-N
MW297.09 g/mol
LogP1.07
Rot. Bonds2

About (E)-3-[(2R)-4-iodomorpholin-2-yl]-2-methylprop-2-enoic acid

(E)-3-[(2R)-4-iodomorpholin-2-yl]-2-methylprop-2-enoic acid (PubChem CID 134534027) has the molecular formula C8H12INO3 and a molecular weight of 297.09 g/mol. Its IUPAC name is (E)-3-[(2R)-4-iodomorpholin-2-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(2R)-4-iodomorpholin-2-yl]-2-methylprop-2-enoic acid
PubChem CID134534027
Molecular FormulaC8H12INO3
Molecular Weight297.09 g/mol
Exact Mass296.99
IUPAC Name(E)-3-[(2R)-4-iodomorpholin-2-yl]-2-methylprop-2-enoic acid
SMILESC/C(=C\[C@@H]1CN(I)CCO1)C(=O)O
InChIInChI=1S/C8H12INO3/c1-6(8(11)12)4-7-5-10(9)2-3-13-7/h4,7H,2-3,5H2,1H3,(H,11,12)/b6-4+/t7-/m1/s1
InChIKeyNGLFXWSQSGCEOD-PTYLAXBQSA-N
XLogP1.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.09
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[(2R)-4-tert-butylmorpholin-2-yl]-2-methylprop-2-enoic acid
CID 139341810
2-methyl-3-(5-oxooxolan-2-yl)prop-2-enoic acid
CID 66720876
4-propan-2-ylmorpholine-2-carbaldehyde
CID 130591094
2-methyl-3-(7-oxooxepan-2-yl)prop-2-enoic acid
CID 54360097
2-(4-iodomorpholin-2-yl)-1-pyrrolidin-1-ylethanone
CID 147849390
4-(4-tert-butylmorpholin-2-yl)butan-2-one
CID 58441274
2-methyl-4-morpholin-4-ylhexa-2,5-dienoic acid
CID 69340391
4-acetylmorpholine-2-carboxylic acid
CID 20598078
4-acetylmorpholine-2-carboxylic acid;ethane
CID 144675076
4-(2-methylmorpholin-4-yl)pentan-2-one
CID 64697902
4-(2-carboxyprop-1-enyl)cyclohexane-1-carboxylic acid
CID 66772843
4-[1-[(2S)-2-formylmorpholin-4-yl]-2-methylpropan-2-yl]benzoic acid
CID 175333633

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2R)-4-iodomorpholin-2-yl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[(2R)-4-iodomorpholin-2-yl]-2-methylprop-2-enoic acid (CID 134534027) is (E)-3-[(2R)-4-iodomorpholin-2-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[(2R)-4-iodomorpholin-2-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[(2R)-4-iodomorpholin-2-yl]-2-methylprop-2-enoic acid is C/C(=C\[C@@H]1CN(I)CCO1)C(=O)O.
What is the InChIKey of (E)-3-[(2R)-4-iodomorpholin-2-yl]-2-methylprop-2-enoic acid?
The InChIKey is NGLFXWSQSGCEOD-PTYLAXBQSA-N. The full InChI is InChI=1S/C8H12INO3/c1-6(8(11)12)4-7-5-10(9)2-3-13-7/h4,7H,2-3,5H2,1H3,(H,11,12)/b6-4+/t7-/m1/s1.
What are the key properties of (E)-3-[(2R)-4-iodomorpholin-2-yl]-2-methylprop-2-enoic acid?
(E)-3-[(2R)-4-iodomorpholin-2-yl]-2-methylprop-2-enoic acid has a molecular weight of 297.09 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2R)-4-iodomorpholin-2-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 134534027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).