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

C12H21NO5 — CID 68653260

IUPAC(4S)-4-(3-carboxy-2,2-dimethylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC(C)(CC(=O)O)C[C@H]1COC(C)(C)N1C(=O)O
InChIInChI=1S/C12H21NO5/c1-11(2,6-9(14)15)5-8-7-18-12(3,4)13(8)10(16)17/h8H,5-7H2,1-4H3,(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyZUOQFQYECWKDOC-QMMMGPOBSA-N
MW259.30 g/mol
LogP1.99
Rot. Bonds4

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

(4S)-4-(3-carboxy-2,2-dimethylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 68653260) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is (4S)-4-(3-carboxy-2,2-dimethylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-(3-carboxy-2,2-dimethylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
PubChem CID68653260
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name(4S)-4-(3-carboxy-2,2-dimethylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC(C)(CC(=O)O)C[C@H]1COC(C)(C)N1C(=O)O
InChIInChI=1S/C12H21NO5/c1-11(2,6-9(14)15)5-8-7-18-12(3,4)13(8)10(16)17/h8H,5-7H2,1-4H3,(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyZUOQFQYECWKDOC-QMMMGPOBSA-N
XLogP1.99
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-carboxy-2,2-dimethylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of (4S)-4-(3-carboxy-2,2-dimethylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (CID 68653260) is (4S)-4-(3-carboxy-2,2-dimethylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for (4S)-4-(3-carboxy-2,2-dimethylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for (4S)-4-(3-carboxy-2,2-dimethylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is CC(C)(CC(=O)O)C[C@H]1COC(C)(C)N1C(=O)O.
What is the InChIKey of (4S)-4-(3-carboxy-2,2-dimethylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is ZUOQFQYECWKDOC-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H21NO5/c1-11(2,6-9(14)15)5-8-7-18-12(3,4)13(8)10(16)17/h8H,5-7H2,1-4H3,(H,14,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (4S)-4-(3-carboxy-2,2-dimethylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
(4S)-4-(3-carboxy-2,2-dimethylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 259.30 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-carboxy-2,2-dimethylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 68653260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).