ethyl (4R)-4-methyl-3-oxooxetane-2-carboxylate

C7H10O4 — CID 154577176

IUPACethyl (4R)-4-methyl-3-oxooxetane-2-carboxylate
SMILESCCOC(=O)C1O[C@H](C)C1=O
InChIInChI=1S/C7H10O4/c1-3-10-7(9)6-5(8)4(2)11-6/h4,6H,3H2,1-2H3/t4-,6?/m1/s1
InChIKeyLZDHAYXZIHHZRT-NJXYFUOMSA-N
MW158.15 g/mol
LogP-0.09
Rot. Bonds2

About ethyl (4R)-4-methyl-3-oxooxetane-2-carboxylate

ethyl (4R)-4-methyl-3-oxooxetane-2-carboxylate (PubChem CID 154577176) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is ethyl (4R)-4-methyl-3-oxooxetane-2-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-methyl-3-oxooxetane-2-carboxylate
PubChem CID154577176
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Nameethyl (4R)-4-methyl-3-oxooxetane-2-carboxylate
SMILESCCOC(=O)C1O[C@H](C)C1=O
InChIInChI=1S/C7H10O4/c1-3-10-7(9)6-5(8)4(2)11-6/h4,6H,3H2,1-2H3/t4-,6?/m1/s1
InChIKeyLZDHAYXZIHHZRT-NJXYFUOMSA-N
XLogP-0.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-methyl-3-oxooxetane-2-carboxylate?
The IUPAC name of ethyl (4R)-4-methyl-3-oxooxetane-2-carboxylate (CID 154577176) is ethyl (4R)-4-methyl-3-oxooxetane-2-carboxylate.
What is the SMILES notation for ethyl (4R)-4-methyl-3-oxooxetane-2-carboxylate?
The canonical SMILES for ethyl (4R)-4-methyl-3-oxooxetane-2-carboxylate is CCOC(=O)C1O[C@H](C)C1=O.
What is the InChIKey of ethyl (4R)-4-methyl-3-oxooxetane-2-carboxylate?
The InChIKey is LZDHAYXZIHHZRT-NJXYFUOMSA-N. The full InChI is InChI=1S/C7H10O4/c1-3-10-7(9)6-5(8)4(2)11-6/h4,6H,3H2,1-2H3/t4-,6?/m1/s1.
What are the key properties of ethyl (4R)-4-methyl-3-oxooxetane-2-carboxylate?
ethyl (4R)-4-methyl-3-oxooxetane-2-carboxylate has a molecular weight of 158.15 g/mol, XLogP of -0.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-methyl-3-oxooxetane-2-carboxylate is sourced from PubChem (CID 154577176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).