4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

C12H21NO5 — CID 141306822

IUPAC4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCOC(=O)C(C)(C)CC1COC(C)(C)N1C(=O)O
InChIInChI=1S/C12H21NO5/c1-11(2,9(14)17-5)6-8-7-18-12(3,4)13(8)10(15)16/h8H,6-7H2,1-5H3,(H,15,16)
InChIKeyVSBKNBFESSWLRF-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.69
Rot. Bonds3

About 4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 141306822) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
PubChem CID141306822
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCOC(=O)C(C)(C)CC1COC(C)(C)N1C(=O)O
InChIInChI=1S/C12H21NO5/c1-11(2,9(14)17-5)6-8-7-18-12(3,4)13(8)10(15)16/h8H,6-7H2,1-5H3,(H,15,16)
InChIKeyVSBKNBFESSWLRF-UHFFFAOYSA-N
XLogP1.69
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of 4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (CID 141306822) is 4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for 4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for 4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is COC(=O)C(C)(C)CC1COC(C)(C)N1C(=O)O.
What is the InChIKey of 4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is VSBKNBFESSWLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-11(2,9(14)17-5)6-8-7-18-12(3,4)13(8)10(15)16/h8H,6-7H2,1-5H3,(H,15,16).
What are the key properties of 4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 259.30 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 141306822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).