methyl (2S)-2-methyl-4-oxooxetane-2-carboxylate

C6H8O4 — CID 45090012

IUPACmethyl (2S)-2-methyl-4-oxooxetane-2-carboxylate
SMILESCOC(=O)[C@]1(C)CC(=O)O1
InChIInChI=1S/C6H8O4/c1-6(5(8)9-2)3-4(7)10-6/h3H2,1-2H3/t6-/m0/s1
InChIKeyJNFVSJAXJWHWLE-LURJTMIESA-N
MW144.13 g/mol
LogP-0.14
Rot. Bonds1

About methyl (2S)-2-methyl-4-oxooxetane-2-carboxylate

methyl (2S)-2-methyl-4-oxooxetane-2-carboxylate (PubChem CID 45090012) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is methyl (2S)-2-methyl-4-oxooxetane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-methyl-4-oxooxetane-2-carboxylate
PubChem CID45090012
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Namemethyl (2S)-2-methyl-4-oxooxetane-2-carboxylate
SMILESCOC(=O)[C@]1(C)CC(=O)O1
InChIInChI=1S/C6H8O4/c1-6(5(8)9-2)3-4(7)10-6/h3H2,1-2H3/t6-/m0/s1
InChIKeyJNFVSJAXJWHWLE-LURJTMIESA-N
XLogP-0.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-methyl-4-oxooxetane-2-carboxylate?
The IUPAC name of methyl (2S)-2-methyl-4-oxooxetane-2-carboxylate (CID 45090012) is methyl (2S)-2-methyl-4-oxooxetane-2-carboxylate.
What is the SMILES notation for methyl (2S)-2-methyl-4-oxooxetane-2-carboxylate?
The canonical SMILES for methyl (2S)-2-methyl-4-oxooxetane-2-carboxylate is COC(=O)[C@]1(C)CC(=O)O1.
What is the InChIKey of methyl (2S)-2-methyl-4-oxooxetane-2-carboxylate?
The InChIKey is JNFVSJAXJWHWLE-LURJTMIESA-N. The full InChI is InChI=1S/C6H8O4/c1-6(5(8)9-2)3-4(7)10-6/h3H2,1-2H3/t6-/m0/s1.
What are the key properties of methyl (2S)-2-methyl-4-oxooxetane-2-carboxylate?
methyl (2S)-2-methyl-4-oxooxetane-2-carboxylate has a molecular weight of 144.13 g/mol, XLogP of -0.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-methyl-4-oxooxetane-2-carboxylate is sourced from PubChem (CID 45090012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).