tert-butyl (2R,3S)-3-cyclopentyl-4-oxooxetane-2-carboxylate

C13H20O4 — CID 162485281

IUPACtert-butyl (2R,3S)-3-cyclopentyl-4-oxooxetane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1OC(=O)[C@H]1C1CCCC1
InChIInChI=1S/C13H20O4/c1-13(2,3)17-12(15)10-9(11(14)16-10)8-6-4-5-7-8/h8-10H,4-7H2,1-3H3/t9-,10+/m0/s1
InChIKeyVRUVTEMDHBZLON-VHSXEESVSA-N
MW240.30 g/mol
LogP2.06
Rot. Bonds2

About tert-butyl (2R,3S)-3-cyclopentyl-4-oxooxetane-2-carboxylate

tert-butyl (2R,3S)-3-cyclopentyl-4-oxooxetane-2-carboxylate (PubChem CID 162485281) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-cyclopentyl-4-oxooxetane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-cyclopentyl-4-oxooxetane-2-carboxylate
PubChem CID162485281
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nametert-butyl (2R,3S)-3-cyclopentyl-4-oxooxetane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1OC(=O)[C@H]1C1CCCC1
InChIInChI=1S/C13H20O4/c1-13(2,3)17-12(15)10-9(11(14)16-10)8-6-4-5-7-8/h8-10H,4-7H2,1-3H3/t9-,10+/m0/s1
InChIKeyVRUVTEMDHBZLON-VHSXEESVSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.06
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 tert-butyl (2R,3S)-3-cyclopentyl-4-oxooxetane-2-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-3-cyclopentyl-4-oxooxetane-2-carboxylate (CID 162485281) is tert-butyl (2R,3S)-3-cyclopentyl-4-oxooxetane-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-3-cyclopentyl-4-oxooxetane-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-3-cyclopentyl-4-oxooxetane-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1OC(=O)[C@H]1C1CCCC1.
What is the InChIKey of tert-butyl (2R,3S)-3-cyclopentyl-4-oxooxetane-2-carboxylate?
The InChIKey is VRUVTEMDHBZLON-VHSXEESVSA-N. The full InChI is InChI=1S/C13H20O4/c1-13(2,3)17-12(15)10-9(11(14)16-10)8-6-4-5-7-8/h8-10H,4-7H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of tert-butyl (2R,3S)-3-cyclopentyl-4-oxooxetane-2-carboxylate?
tert-butyl (2R,3S)-3-cyclopentyl-4-oxooxetane-2-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-cyclopentyl-4-oxooxetane-2-carboxylate is sourced from PubChem (CID 162485281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).