(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-prop-2-enyliminobutanoic acid

C12H21NO3 — CID 87375655

IUPAC(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-prop-2-enyliminobutanoic acid
SMILESC=CC/N=C(\C[C@@H](C)C(=O)O)OC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-6-7-13-10(16-12(3,4)5)8-9(2)11(14)15/h6,9H,1,7-8H2,2-5H3,(H,14,15)/b13-10+/t9-/m1/s1
InChIKeyZOOSZVZQYZDOHX-YPJZTRPGSA-N
MW227.30 g/mol
LogP2.50
Rot. Bonds5

About (2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-prop-2-enyliminobutanoic acid

(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-prop-2-enyliminobutanoic acid (PubChem CID 87375655) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-prop-2-enyliminobutanoic acid.

Molecular Properties

Compound Name(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-prop-2-enyliminobutanoic acid
PubChem CID87375655
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-prop-2-enyliminobutanoic acid
SMILESC=CC/N=C(\C[C@@H](C)C(=O)O)OC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-6-7-13-10(16-12(3,4)5)8-9(2)11(14)15/h6,9H,1,7-8H2,2-5H3,(H,14,15)/b13-10+/t9-/m1/s1
InChIKeyZOOSZVZQYZDOHX-YPJZTRPGSA-N
XLogP2.50
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-prop-2-enyliminobutanoic acid?
The IUPAC name of (2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-prop-2-enyliminobutanoic acid (CID 87375655) is (2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-prop-2-enyliminobutanoic acid.
What is the SMILES notation for (2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-prop-2-enyliminobutanoic acid?
The canonical SMILES for (2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-prop-2-enyliminobutanoic acid is C=CC/N=C(\C[C@@H](C)C(=O)O)OC(C)(C)C.
What is the InChIKey of (2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-prop-2-enyliminobutanoic acid?
The InChIKey is ZOOSZVZQYZDOHX-YPJZTRPGSA-N. The full InChI is InChI=1S/C12H21NO3/c1-6-7-13-10(16-12(3,4)5)8-9(2)11(14)15/h6,9H,1,7-8H2,2-5H3,(H,14,15)/b13-10+/t9-/m1/s1.
What are the key properties of (2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-prop-2-enyliminobutanoic acid?
(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-prop-2-enyliminobutanoic acid has a molecular weight of 227.30 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-prop-2-enyliminobutanoic acid is sourced from PubChem (CID 87375655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).