(2R)-3,3-dimethyl-2-(2-methyliminoethyl)butanoic acid

C9H17NO2 — CID 148586308

IUPAC(2R)-3,3-dimethyl-2-(2-methyliminoethyl)butanoic acid
SMILESC/N=C/CC(C(=O)O)C(C)(C)C
InChIInChI=1S/C9H17NO2/c1-9(2,3)7(8(11)12)5-6-10-4/h6-7H,5H2,1-4H3,(H,11,12)/b10-6+
InChIKeyMZTMYRFDOOZOOV-UXBLZVDNSA-N
MW171.24 g/mol
LogP1.82
Rot. Bonds3

About (2R)-3,3-dimethyl-2-(2-methyliminoethyl)butanoic acid

(2R)-3,3-dimethyl-2-(2-methyliminoethyl)butanoic acid (PubChem CID 148586308) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (2R)-3,3-dimethyl-2-(2-methyliminoethyl)butanoic acid.

Molecular Properties

Compound Name(2R)-3,3-dimethyl-2-(2-methyliminoethyl)butanoic acid
PubChem CID148586308
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(2R)-3,3-dimethyl-2-(2-methyliminoethyl)butanoic acid
SMILESC/N=C/CC(C(=O)O)C(C)(C)C
InChIInChI=1S/C9H17NO2/c1-9(2,3)7(8(11)12)5-6-10-4/h6-7H,5H2,1-4H3,(H,11,12)/b10-6+
InChIKeyMZTMYRFDOOZOOV-UXBLZVDNSA-N
XLogP1.82
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3,3-dimethyl-2-(2-methyliminoethyl)butanoic acid?
The IUPAC name of (2R)-3,3-dimethyl-2-(2-methyliminoethyl)butanoic acid (CID 148586308) is (2R)-3,3-dimethyl-2-(2-methyliminoethyl)butanoic acid.
What is the SMILES notation for (2R)-3,3-dimethyl-2-(2-methyliminoethyl)butanoic acid?
The canonical SMILES for (2R)-3,3-dimethyl-2-(2-methyliminoethyl)butanoic acid is C/N=C/CC(C(=O)O)C(C)(C)C.
What is the InChIKey of (2R)-3,3-dimethyl-2-(2-methyliminoethyl)butanoic acid?
The InChIKey is MZTMYRFDOOZOOV-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H17NO2/c1-9(2,3)7(8(11)12)5-6-10-4/h6-7H,5H2,1-4H3,(H,11,12)/b10-6+.
What are the key properties of (2R)-3,3-dimethyl-2-(2-methyliminoethyl)butanoic acid?
(2R)-3,3-dimethyl-2-(2-methyliminoethyl)butanoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3-dimethyl-2-(2-methyliminoethyl)butanoic acid is sourced from PubChem (CID 148586308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).