(2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylic acid

C8H12O4 — CID 11378764

IUPAC(2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylic acid
SMILESCC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)O
InChIInChI=1S/C8H12O4/c1-3-4(2)5-6(7(9)10)12-8(5)11/h4-6H,3H2,1-2H3,(H,9,10)/t4-,5-,6+/m0/s1
InChIKeyQGJZSKMPEQCFLI-HCWXCVPCSA-N
MW172.18 g/mol
LogP0.66
Rot. Bonds3

About (2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylic acid

(2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylic acid (PubChem CID 11378764) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylic acid
PubChem CID11378764
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylic acid
SMILESCC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)O
InChIInChI=1S/C8H12O4/c1-3-4(2)5-6(7(9)10)12-8(5)11/h4-6H,3H2,1-2H3,(H,9,10)/t4-,5-,6+/m0/s1
InChIKeyQGJZSKMPEQCFLI-HCWXCVPCSA-N
XLogP0.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-3-isopropyl-4-oxooxetane-2-carboxylic acid
CID 168962013
(2S,3R)-4-oxo-3-propan-2-yloxetane-2-carboxylic acid
CID 168962086
(2S,3R)-2-((S)-sec-butyl)-3-hydroxysuccinic acid
CID 59483290
3-s-Butyl malic acid
CID 72304836
3-Isopropyl-4-oxo-2-oxetanecarboxylic acid
CID 163184744
1,1-Dimethylethyl (2R,3S)-3-((1S)-1-methylpropyl)-4-oxo-2-oxetanecarboxylate
CID 11333649
(2R,3S)-2-[(2R,3S)-3-carboxy-2-hydroxy-4-methylpentanoyl]oxy-3-propan-2-ylbutanedioic acid
CID 90779230
2-(3-Carboxy-2-hydroxy-4-methylpentanoyl)oxy-3-propan-2-ylbutanedioic acid
CID 90925465
ethyl (2S,3S)-2-hydroxy-3-methyl-4-oxohexanoate
CID 101522647
ethyl (2S,3R)-2-hydroxy-3-methyl-4-oxohexanoate
CID 102088287
(3R,4S,6S)-3-hydroxy-3,4,6-trimethyloxane-2,5-dione
CID 102223088
(2S,3S)-2-((R)-2-(tert-butoxy)-1-hydroxy-2-oxoethyl)-3-methylpentanoic acid
CID 171975694

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylic acid?
The IUPAC name of (2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylic acid (CID 11378764) is (2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylic acid?
The canonical SMILES for (2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylic acid is CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)O.
What is the InChIKey of (2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylic acid?
The InChIKey is QGJZSKMPEQCFLI-HCWXCVPCSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-4(2)5-6(7(9)10)12-8(5)11/h4-6H,3H2,1-2H3,(H,9,10)/t4-,5-,6+/m0/s1.
What are the key properties of (2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylic acid?
(2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylic acid has a molecular weight of 172.18 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxylic acid is sourced from PubChem (CID 11378764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).