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

C9H14O4 — CID 101150298

IUPACmethyl (2S)-2-(2-methylpropyl)-4-oxooxetane-2-carboxylate
SMILESCOC(=O)[C@]1(CC(C)C)CC(=O)O1
InChIInChI=1S/C9H14O4/c1-6(2)4-9(8(11)12-3)5-7(10)13-9/h6H,4-5H2,1-3H3/t9-/m0/s1
InChIKeyORKMRBJMISEMBL-VIFPVBQESA-N
MW186.21 g/mol
LogP0.89
Rot. Bonds3

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

methyl (2S)-2-(2-methylpropyl)-4-oxooxetane-2-carboxylate (PubChem CID 101150298) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl (2S)-2-(2-methylpropyl)-4-oxooxetane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-methylpropyl)-4-oxooxetane-2-carboxylate
PubChem CID101150298
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl (2S)-2-(2-methylpropyl)-4-oxooxetane-2-carboxylate
SMILESCOC(=O)[C@]1(CC(C)C)CC(=O)O1
InChIInChI=1S/C9H14O4/c1-6(2)4-9(8(11)12-3)5-7(10)13-9/h6H,4-5H2,1-3H3/t9-/m0/s1
InChIKeyORKMRBJMISEMBL-VIFPVBQESA-N
XLogP0.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.89
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-(2-methylpropyl)-4-oxooxetane-2-carboxylate?
The IUPAC name of methyl (2S)-2-(2-methylpropyl)-4-oxooxetane-2-carboxylate (CID 101150298) is methyl (2S)-2-(2-methylpropyl)-4-oxooxetane-2-carboxylate.
What is the SMILES notation for methyl (2S)-2-(2-methylpropyl)-4-oxooxetane-2-carboxylate?
The canonical SMILES for methyl (2S)-2-(2-methylpropyl)-4-oxooxetane-2-carboxylate is COC(=O)[C@]1(CC(C)C)CC(=O)O1.
What is the InChIKey of methyl (2S)-2-(2-methylpropyl)-4-oxooxetane-2-carboxylate?
The InChIKey is ORKMRBJMISEMBL-VIFPVBQESA-N. The full InChI is InChI=1S/C9H14O4/c1-6(2)4-9(8(11)12-3)5-7(10)13-9/h6H,4-5H2,1-3H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-(2-methylpropyl)-4-oxooxetane-2-carboxylate?
methyl (2S)-2-(2-methylpropyl)-4-oxooxetane-2-carboxylate has a molecular weight of 186.21 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-methylpropyl)-4-oxooxetane-2-carboxylate is sourced from PubChem (CID 101150298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).