(3R)-3-methyl-4-(trimethylazaniumyl)butanoate

C8H17NO2 — CID 59112277

IUPAC(3R)-3-methyl-4-(trimethylazaniumyl)butanoate
SMILESC[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C8H17NO2/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3/t7-/m1/s1
InChIKeyWPFHMRDMNFSOLO-SSDOTTSWSA-N
MW159.23 g/mol
LogP-0.53
Rot. Bonds4

About (3R)-3-methyl-4-(trimethylazaniumyl)butanoate

(3R)-3-methyl-4-(trimethylazaniumyl)butanoate (PubChem CID 59112277) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is (3R)-3-methyl-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name(3R)-3-methyl-4-(trimethylazaniumyl)butanoate
PubChem CID59112277
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name(3R)-3-methyl-4-(trimethylazaniumyl)butanoate
SMILESC[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C8H17NO2/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3/t7-/m1/s1
InChIKeyWPFHMRDMNFSOLO-SSDOTTSWSA-N
XLogP-0.53
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (3R)-3-methyl-4-(trimethylazaniumyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-4-(trimethylazaniumyl)butanoate?
The IUPAC name of (3R)-3-methyl-4-(trimethylazaniumyl)butanoate (CID 59112277) is (3R)-3-methyl-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for (3R)-3-methyl-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for (3R)-3-methyl-4-(trimethylazaniumyl)butanoate is C[C@H](CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of (3R)-3-methyl-4-(trimethylazaniumyl)butanoate?
The InChIKey is WPFHMRDMNFSOLO-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H17NO2/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3/t7-/m1/s1.
What are the key properties of (3R)-3-methyl-4-(trimethylazaniumyl)butanoate?
(3R)-3-methyl-4-(trimethylazaniumyl)butanoate has a molecular weight of 159.23 g/mol, XLogP of -0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 59112277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).