tert-butyl (1R)-2-oxocyclohex-3-ene-1-carboxylate

C11H16O3 — CID 129409153

IUPACtert-butyl (1R)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCC=CC1=O
InChIInChI=1S/C11H16O3/c1-11(2,3)14-10(13)8-6-4-5-7-9(8)12/h5,7-8H,4,6H2,1-3H3/t8-/m1/s1
InChIKeyPMIIFFURERKTIB-MRVPVSSYSA-N
MW196.25 g/mol
LogP1.86
Rot. Bonds1

About tert-butyl (1R)-2-oxocyclohex-3-ene-1-carboxylate

tert-butyl (1R)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 129409153) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is tert-butyl (1R)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R)-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID129409153
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nametert-butyl (1R)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCC=CC1=O
InChIInChI=1S/C11H16O3/c1-11(2,3)14-10(13)8-6-4-5-7-9(8)12/h5,7-8H,4,6H2,1-3H3/t8-/m1/s1
InChIKeyPMIIFFURERKTIB-MRVPVSSYSA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1R)-2-oxocyclohex-3-ene-1-carboxylate
CID 134856361
3-methylbutyl 2-oxocyclohex-3-ene-1-carboxylate
CID 169099146
tert-butyl 2-oxocyclopentane-1-carboxylate
CID 11052317
tert-butyl (3R)-1-methyl-2-oxopiperidine-3-carboxylate
CID 125474939
tert-butyl 1-methyl-2,5-dioxopyrrolidine-3-carboxylate
CID 46183778
tert-butyl 1-methyl-4,5-dioxopyrrolidine-3-carboxylate
CID 178132419
tert-butyl N-[(1R)-2-oxocyclopent-3-en-1-yl]carbamate
CID 100954112
tert-butyl (3R)-4-oxooxolane-3-carboxylate
CID 86334856
tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl (3S,6R)-1-amino-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoazepane-3-carboxylate
CID 154049400
tert-butyl 5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate
CID 134862781
tert-butyl 4-oxopiperidine-3-carboxylate;hydrochloride
CID 133061563

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R)-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of tert-butyl (1R)-2-oxocyclohex-3-ene-1-carboxylate (CID 129409153) is tert-butyl (1R)-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for tert-butyl (1R)-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for tert-butyl (1R)-2-oxocyclohex-3-ene-1-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCC=CC1=O.
What is the InChIKey of tert-butyl (1R)-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is PMIIFFURERKTIB-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H16O3/c1-11(2,3)14-10(13)8-6-4-5-7-9(8)12/h5,7-8H,4,6H2,1-3H3/t8-/m1/s1.
What are the key properties of tert-butyl (1R)-2-oxocyclohex-3-ene-1-carboxylate?
tert-butyl (1R)-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 129409153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).