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

C8H13NO4 — CID 87194812

IUPAC(4S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)OC[C@H](CC=O)N1C(=O)O
InChIInChI=1S/C8H13NO4/c1-8(2)9(7(11)12)6(3-4-10)5-13-8/h4,6H,3,5H2,1-2H3,(H,11,12)/t6-/m0/s1
InChIKeyGLPVUJFGUZYMEP-LURJTMIESA-N
MW187.19 g/mol
LogP0.69
Rot. Bonds2

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

(4S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylic acid (PubChem CID 87194812) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is (4S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(4S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylic acid
PubChem CID87194812
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name(4S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)OC[C@H](CC=O)N1C(=O)O
InChIInChI=1S/C8H13NO4/c1-8(2)9(7(11)12)6(3-4-10)5-13-8/h4,6H,3,5H2,1-2H3,(H,11,12)/t6-/m0/s1
InChIKeyGLPVUJFGUZYMEP-LURJTMIESA-N
XLogP0.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of (4S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylic acid (CID 87194812) is (4S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for (4S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for (4S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylic acid is CC1(C)OC[C@H](CC=O)N1C(=O)O.
What is the InChIKey of (4S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is GLPVUJFGUZYMEP-LURJTMIESA-N. The full InChI is InChI=1S/C8H13NO4/c1-8(2)9(7(11)12)6(3-4-10)5-13-8/h4,6H,3,5H2,1-2H3,(H,11,12)/t6-/m0/s1.
What are the key properties of (4S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylic acid?
(4S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 187.19 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 87194812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).