(4S)-4-hexyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

C12H23NO3 — CID 129203914

IUPAC(4S)-4-hexyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCCCCCC[C@H]1COC(C)(C)N1C(=O)O
InChIInChI=1S/C12H23NO3/c1-4-5-6-7-8-10-9-16-12(2,3)13(10)11(14)15/h10H,4-9H2,1-3H3,(H,14,15)/t10-/m0/s1
InChIKeyYNEUSRIDTUQGQY-JTQLQIEISA-N
MW229.32 g/mol
LogP3.07
Rot. Bonds5

About (4S)-4-hexyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

(4S)-4-hexyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 129203914) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is (4S)-4-hexyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-hexyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
PubChem CID129203914
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name(4S)-4-hexyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCCCCCC[C@H]1COC(C)(C)N1C(=O)O
InChIInChI=1S/C12H23NO3/c1-4-5-6-7-8-10-9-16-12(2,3)13(10)11(14)15/h10H,4-9H2,1-3H3,(H,14,15)/t10-/m0/s1
InChIKeyYNEUSRIDTUQGQY-JTQLQIEISA-N
XLogP3.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-hexyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of (4S)-4-hexyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (CID 129203914) is (4S)-4-hexyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for (4S)-4-hexyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for (4S)-4-hexyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is CCCCCC[C@H]1COC(C)(C)N1C(=O)O.
What is the InChIKey of (4S)-4-hexyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is YNEUSRIDTUQGQY-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23NO3/c1-4-5-6-7-8-10-9-16-12(2,3)13(10)11(14)15/h10H,4-9H2,1-3H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (4S)-4-hexyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
(4S)-4-hexyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 229.32 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hexyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 129203914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).