(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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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).