(2S,3R)-4-oxo-3-propan-2-yloxetane-2-carboxylic acid

C7H10O4 — CID 168962086

IUPAC(2S,3R)-4-oxo-3-propan-2-yloxetane-2-carboxylic acid
SMILESCC(C)[C@H]1C(=O)O[C@@H]1C(=O)O
InChIInChI=1S/C7H10O4/c1-3(2)4-5(6(8)9)11-7(4)10/h3-5H,1-2H3,(H,8,9)/t4-,5+/m1/s1
InChIKeyCRUCRPWAFIUDKS-UHNVWZDZSA-N
MW158.15 g/mol
LogP0.27
Rot. Bonds2

About (2S,3R)-4-oxo-3-propan-2-yloxetane-2-carboxylic acid

(2S,3R)-4-oxo-3-propan-2-yloxetane-2-carboxylic acid (PubChem CID 168962086) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is (2S,3R)-4-oxo-3-propan-2-yloxetane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-4-oxo-3-propan-2-yloxetane-2-carboxylic acid
PubChem CID168962086
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name(2S,3R)-4-oxo-3-propan-2-yloxetane-2-carboxylic acid
SMILESCC(C)[C@H]1C(=O)O[C@@H]1C(=O)O
InChIInChI=1S/C7H10O4/c1-3(2)4-5(6(8)9)11-7(4)10/h3-5H,1-2H3,(H,8,9)/t4-,5+/m1/s1
InChIKeyCRUCRPWAFIUDKS-UHNVWZDZSA-N
XLogP0.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.27
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

3-Isopropylmalate
CID 5462261
3-Isopropylmalic Acid
CID 36
(2R,3S)-3-Isopropylmalate
CID 6857402
(2R,3S)-3-isopropyl-4-oxooxetane-2-carboxylic acid
CID 168962013
(2S,3S)-2-Hydroxy-3-(1-methylethyl)butanedioic acid
CID 5488912
3-Hydroxy-2-isopropyl-4-methoxy-4-oxobutanoate
CID 44176395
(2S,3R)-2-hydroxy-3-propan-2-ylbutanedioic acid
CID 160552
2S-Hydroxy-2-isopropylbutano-3S-lactone
CID 10909685
3-Hydroxy-2-isopropyl-4-methoxy-4-oxobutanoic acid
CID 44176396
(2R,3S)-3-[(1S)-1-methylpropyl]-4-oxooxetane-2-carboxylic acid
CID 11378764
3-Isopropyl-4-oxo-2-oxetanecarboxylic acid
CID 163184744
tert-butyl (2R,3S)-3-isopropyl-4-oxooxetane-2-carboxylate
CID 168962003

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4-oxo-3-propan-2-yloxetane-2-carboxylic acid?
The IUPAC name of (2S,3R)-4-oxo-3-propan-2-yloxetane-2-carboxylic acid (CID 168962086) is (2S,3R)-4-oxo-3-propan-2-yloxetane-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-4-oxo-3-propan-2-yloxetane-2-carboxylic acid?
The canonical SMILES for (2S,3R)-4-oxo-3-propan-2-yloxetane-2-carboxylic acid is CC(C)[C@H]1C(=O)O[C@@H]1C(=O)O.
What is the InChIKey of (2S,3R)-4-oxo-3-propan-2-yloxetane-2-carboxylic acid?
The InChIKey is CRUCRPWAFIUDKS-UHNVWZDZSA-N. The full InChI is InChI=1S/C7H10O4/c1-3(2)4-5(6(8)9)11-7(4)10/h3-5H,1-2H3,(H,8,9)/t4-,5+/m1/s1.
What are the key properties of (2S,3R)-4-oxo-3-propan-2-yloxetane-2-carboxylic acid?
(2S,3R)-4-oxo-3-propan-2-yloxetane-2-carboxylic acid has a molecular weight of 158.15 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-4-oxo-3-propan-2-yloxetane-2-carboxylic acid is sourced from PubChem (CID 168962086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).