(2S,4R)-2-tert-butyl-4-(3-ethoxy-3-oxopropyl)-1,3-oxazolidine-3,4-dicarboxylic acid

C14H23NO7 — CID 90784306

IUPAC(2S,4R)-2-tert-butyl-4-(3-ethoxy-3-oxopropyl)-1,3-oxazolidine-3,4-dicarboxylic acid
SMILESCCOC(=O)CC[C@]1(C(=O)O)CO[C@@H](C(C)(C)C)N1C(=O)O
InChIInChI=1S/C14H23NO7/c1-5-21-9(16)6-7-14(11(17)18)8-22-10(13(2,3)4)15(14)12(19)20/h10H,5-8H2,1-4H3,(H,17,18)(H,19,20)/t10-,14+/m0/s1
InChIKeyHPOGYXYBYQNDSS-IINYFYTJSA-N
MW317.34 g/mol
LogP1.54
Rot. Bonds5

About (2S,4R)-2-tert-butyl-4-(3-ethoxy-3-oxopropyl)-1,3-oxazolidine-3,4-dicarboxylic acid

(2S,4R)-2-tert-butyl-4-(3-ethoxy-3-oxopropyl)-1,3-oxazolidine-3,4-dicarboxylic acid (PubChem CID 90784306) has the molecular formula C14H23NO7 and a molecular weight of 317.34 g/mol. Its IUPAC name is (2S,4R)-2-tert-butyl-4-(3-ethoxy-3-oxopropyl)-1,3-oxazolidine-3,4-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-tert-butyl-4-(3-ethoxy-3-oxopropyl)-1,3-oxazolidine-3,4-dicarboxylic acid
PubChem CID90784306
Molecular FormulaC14H23NO7
Molecular Weight317.34 g/mol
Exact Mass317.15
IUPAC Name(2S,4R)-2-tert-butyl-4-(3-ethoxy-3-oxopropyl)-1,3-oxazolidine-3,4-dicarboxylic acid
SMILESCCOC(=O)CC[C@]1(C(=O)O)CO[C@@H](C(C)(C)C)N1C(=O)O
InChIInChI=1S/C14H23NO7/c1-5-21-9(16)6-7-14(11(17)18)8-22-10(13(2,3)4)15(14)12(19)20/h10H,5-8H2,1-4H3,(H,17,18)(H,19,20)/t10-,14+/m0/s1
InChIKeyHPOGYXYBYQNDSS-IINYFYTJSA-N
XLogP1.54
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-2-tert-butyl-4-(3-ethoxy-3-oxopropyl)-1,3-oxazolidine-3,4-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-4-(2-carboxyethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
CID 11623850
3-O-tert-butyl 4-O-methyl (4R)-4-(3-methoxy-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate
CID 135013808
5-Hydroxypyrrolidine-1,2,2-tricarboxylic acid, 1-t-butyl ester 2,2-diethyl ester
CID 587679
3-O-tert-butyl 4-O-methyl (2S,4R)-2-tert-butyl-4-(3-ethoxy-3-oxopropyl)-1,3-oxazolidine-3,4-dicarboxylate
CID 11731828
3-[4-Methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3-oxazolidin-4-yl]propanoic acid
CID 20662506
3-[2,2-Dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-2,2-dimethylpropanoic acid
CID 68653244
4(S)-(2-Carboxy-2-methyl-propyl)-2,2-dimethyl-oxazolidine-3-carboxylic acid tert-butyl ester
CID 68653245
(4S)-4-(2-carboxy-2-methylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 68653563
Diethyl 1-acetyl-5-hydroxypyrrolidine-2,2-dicarboxylate
CID 70799417
4-(3-Methoxy-2,2-dimethyl-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 141306822
(2R,4S)-2-tert-butyl-4-deuterio-4-(3-hydroxy-2,2-dimethylpropyl)-5-oxo-1,3-oxazolidine-3-carboxylic acid
CID 166693638
1-O-tert-butyl 4-O-ethyl 2-O-methyl (2S)-4-(hydroxymethyl)pyrrolidine-1,2,4-tricarboxylate
CID 171733116

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-tert-butyl-4-(3-ethoxy-3-oxopropyl)-1,3-oxazolidine-3,4-dicarboxylic acid?
The IUPAC name of (2S,4R)-2-tert-butyl-4-(3-ethoxy-3-oxopropyl)-1,3-oxazolidine-3,4-dicarboxylic acid (CID 90784306) is (2S,4R)-2-tert-butyl-4-(3-ethoxy-3-oxopropyl)-1,3-oxazolidine-3,4-dicarboxylic acid.
What is the SMILES notation for (2S,4R)-2-tert-butyl-4-(3-ethoxy-3-oxopropyl)-1,3-oxazolidine-3,4-dicarboxylic acid?
The canonical SMILES for (2S,4R)-2-tert-butyl-4-(3-ethoxy-3-oxopropyl)-1,3-oxazolidine-3,4-dicarboxylic acid is CCOC(=O)CC[C@]1(C(=O)O)CO[C@@H](C(C)(C)C)N1C(=O)O.
What is the InChIKey of (2S,4R)-2-tert-butyl-4-(3-ethoxy-3-oxopropyl)-1,3-oxazolidine-3,4-dicarboxylic acid?
The InChIKey is HPOGYXYBYQNDSS-IINYFYTJSA-N. The full InChI is InChI=1S/C14H23NO7/c1-5-21-9(16)6-7-14(11(17)18)8-22-10(13(2,3)4)15(14)12(19)20/h10H,5-8H2,1-4H3,(H,17,18)(H,19,20)/t10-,14+/m0/s1.
What are the key properties of (2S,4R)-2-tert-butyl-4-(3-ethoxy-3-oxopropyl)-1,3-oxazolidine-3,4-dicarboxylic acid?
(2S,4R)-2-tert-butyl-4-(3-ethoxy-3-oxopropyl)-1,3-oxazolidine-3,4-dicarboxylic acid has a molecular weight of 317.34 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-tert-butyl-4-(3-ethoxy-3-oxopropyl)-1,3-oxazolidine-3,4-dicarboxylic acid is sourced from PubChem (CID 90784306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).