tert-butyl (3R)-4-oxooxolane-3-carboxylate

C9H14O4 — CID 86334856

IUPACtert-butyl (3R)-4-oxooxolane-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1COCC1=O
InChIInChI=1S/C9H14O4/c1-9(2,3)13-8(11)6-4-12-5-7(6)10/h6H,4-5H2,1-3H3/t6-/m1/s1
InChIKeyVAYGRVNWVNMUQL-ZCFIWIBFSA-N
MW186.21 g/mol
LogP0.54
Rot. Bonds1

About tert-butyl (3R)-4-oxooxolane-3-carboxylate

tert-butyl (3R)-4-oxooxolane-3-carboxylate (PubChem CID 86334856) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is tert-butyl (3R)-4-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-oxooxolane-3-carboxylate
PubChem CID86334856
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nametert-butyl (3R)-4-oxooxolane-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1COCC1=O
InChIInChI=1S/C9H14O4/c1-9(2,3)13-8(11)6-4-12-5-7(6)10/h6H,4-5H2,1-3H3/t6-/m1/s1
InChIKeyVAYGRVNWVNMUQL-ZCFIWIBFSA-N
XLogP0.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.54
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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Related Compounds

tert-butyl 2-oxocyclopentane-1-carboxylate
CID 11052317
tert-butyl 4-oxopiperidine-3-carboxylate;hydrochloride
CID 133061563
tert-butyl 1-methyl-2,5-dioxopyrrolidine-3-carboxylate
CID 46183778
tert-butyl 1-methyl-4,5-dioxopyrrolidine-3-carboxylate
CID 178132419
tert-butyl 4-hydroxyoxolane-3-carboxylate
CID 11412816
tert-butyl (3S,5R)-5-ethenyl-2-oxooxolane-3-carboxylate
CID 135075547
tert-butyl (3S,4S)-4-amino-5-oxooxolane-3-carboxylate
CID 67056502
tert-butyl (1R)-2-oxocyclohex-3-ene-1-carboxylate
CID 129409153
tert-butyl (2R)-2-hydroxy-2-[(3R)-5-oxooxolan-3-yl]acetate
CID 146163945
tert-butyl 4-aminooxolane-3-carboxylate
CID 66239321
tert-butyl 1,3-oxazolidine-4-carboxylate
CID 139927361
tert-butyl 3-methyl-6-oxo-1,4-oxazepane-4-carboxylate
CID 118230392

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-oxooxolane-3-carboxylate?
The IUPAC name of tert-butyl (3R)-4-oxooxolane-3-carboxylate (CID 86334856) is tert-butyl (3R)-4-oxooxolane-3-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-oxooxolane-3-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-oxooxolane-3-carboxylate is CC(C)(C)OC(=O)[C@@H]1COCC1=O.
What is the InChIKey of tert-butyl (3R)-4-oxooxolane-3-carboxylate?
The InChIKey is VAYGRVNWVNMUQL-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H14O4/c1-9(2,3)13-8(11)6-4-12-5-7(6)10/h6H,4-5H2,1-3H3/t6-/m1/s1.
What are the key properties of tert-butyl (3R)-4-oxooxolane-3-carboxylate?
tert-butyl (3R)-4-oxooxolane-3-carboxylate has a molecular weight of 186.21 g/mol, XLogP of 0.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-oxooxolane-3-carboxylate is sourced from PubChem (CID 86334856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).