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

C12H21NO3 — CID 139341810

IUPAC(E)-3-[(2R)-4-tert-butylmorpholin-2-yl]-2-methylprop-2-enoic acid
SMILESC/C(=C\[C@@H]1CN(C(C)(C)C)CCO1)C(=O)O
InChIInChI=1S/C12H21NO3/c1-9(11(14)15)7-10-8-13(5-6-16-10)12(2,3)4/h7,10H,5-6,8H2,1-4H3,(H,14,15)/b9-7+/t10-/m1/s1
InChIKeyHPXLNXFTNUEAGN-TTZKWOQHSA-N
MW227.30 g/mol
LogP1.52
Rot. Bonds2

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

(E)-3-[(2R)-4-tert-butylmorpholin-2-yl]-2-methylprop-2-enoic acid (PubChem CID 139341810) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (E)-3-[(2R)-4-tert-butylmorpholin-2-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(2R)-4-tert-butylmorpholin-2-yl]-2-methylprop-2-enoic acid
PubChem CID139341810
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(E)-3-[(2R)-4-tert-butylmorpholin-2-yl]-2-methylprop-2-enoic acid
SMILESC/C(=C\[C@@H]1CN(C(C)(C)C)CCO1)C(=O)O
InChIInChI=1S/C12H21NO3/c1-9(11(14)15)7-10-8-13(5-6-16-10)12(2,3)4/h7,10H,5-6,8H2,1-4H3,(H,14,15)/b9-7+/t10-/m1/s1
InChIKeyHPXLNXFTNUEAGN-TTZKWOQHSA-N
XLogP1.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.52
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

(E)-3-[(2R)-4-iodomorpholin-2-yl]-2-methylprop-2-enoic acid
CID 134534027
4-(4-tert-butylmorpholin-2-yl)butan-2-one
CID 58441274
4-tert-butyl-2-fluoromorpholine
CID 168840336
4-tert-butyl-2-(3,3-dimethylbutyl)morpholine
CID 170651590
4-tert-butyl-2-propan-2-ylmorpholine
CID 134252869
methyl 4-(4-tert-butylmorpholin-2-yl)-4-oxobutanoate
CID 58311587
2-methyl-3-(5-oxooxolan-2-yl)prop-2-enoic acid
CID 66720876
1-tert-butyl-4-methylpiperidine;1-tert-butyl-3-methylpyrrolidine;4-tert-butylmorpholine;1-tert-butylpyrrolidine-3-carboxylic acid;methane
CID 159164271
4-[(E)-2-(4-tert-butylmorpholin-2-yl)ethenyl]-1,3-thiazol-2-amine
CID 175933370
4-[1-[(2S)-2-formylmorpholin-4-yl]-2-methylpropan-2-yl]benzoic acid
CID 175333633
N-[(3S)-1-tert-butylpiperidin-3-yl]acetamide
CID 58182173
(2S)-4-tert-butylpiperazine-2-carbaldehyde
CID 175930752

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2R)-4-tert-butylmorpholin-2-yl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[(2R)-4-tert-butylmorpholin-2-yl]-2-methylprop-2-enoic acid (CID 139341810) is (E)-3-[(2R)-4-tert-butylmorpholin-2-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[(2R)-4-tert-butylmorpholin-2-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[(2R)-4-tert-butylmorpholin-2-yl]-2-methylprop-2-enoic acid is C/C(=C\[C@@H]1CN(C(C)(C)C)CCO1)C(=O)O.
What is the InChIKey of (E)-3-[(2R)-4-tert-butylmorpholin-2-yl]-2-methylprop-2-enoic acid?
The InChIKey is HPXLNXFTNUEAGN-TTZKWOQHSA-N. The full InChI is InChI=1S/C12H21NO3/c1-9(11(14)15)7-10-8-13(5-6-16-10)12(2,3)4/h7,10H,5-6,8H2,1-4H3,(H,14,15)/b9-7+/t10-/m1/s1.
What are the key properties of (E)-3-[(2R)-4-tert-butylmorpholin-2-yl]-2-methylprop-2-enoic acid?
(E)-3-[(2R)-4-tert-butylmorpholin-2-yl]-2-methylprop-2-enoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.52, 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-tert-butylmorpholin-2-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 139341810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).