(4R)-4-(acetylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

C9H15NO4S — CID 118310661

IUPAC(4R)-4-(acetylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC(=O)SC[C@H]1COC(C)(C)N1C(=O)O
InChIInChI=1S/C9H15NO4S/c1-6(11)15-5-7-4-14-9(2,3)10(7)8(12)13/h7H,4-5H2,1-3H3,(H,12,13)/t7-/m1/s1
InChIKeyVSEMHHCJDVGIRN-SSDOTTSWSA-N
MW233.29 g/mol
LogP1.38
Rot. Bonds2

About (4R)-4-(acetylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

(4R)-4-(acetylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 118310661) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is (4R)-4-(acetylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(4R)-4-(acetylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
PubChem CID118310661
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name(4R)-4-(acetylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC(=O)SC[C@H]1COC(C)(C)N1C(=O)O
InChIInChI=1S/C9H15NO4S/c1-6(11)15-5-7-4-14-9(2,3)10(7)8(12)13/h7H,4-5H2,1-3H3,(H,12,13)/t7-/m1/s1
InChIKeyVSEMHHCJDVGIRN-SSDOTTSWSA-N
XLogP1.38
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(acetylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of (4R)-4-(acetylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (CID 118310661) is (4R)-4-(acetylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for (4R)-4-(acetylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for (4R)-4-(acetylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is CC(=O)SC[C@H]1COC(C)(C)N1C(=O)O.
What is the InChIKey of (4R)-4-(acetylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is VSEMHHCJDVGIRN-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-6(11)15-5-7-4-14-9(2,3)10(7)8(12)13/h7H,4-5H2,1-3H3,(H,12,13)/t7-/m1/s1.
What are the key properties of (4R)-4-(acetylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
(4R)-4-(acetylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 233.29 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(acetylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 118310661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).