tert-butyl 2-[(1S)-3-oxocyclohexyl]acetate

C12H20O3 — CID 141145832

IUPACtert-butyl 2-[(1S)-3-oxocyclohexyl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1CCCC(=O)C1
InChIInChI=1S/C12H20O3/c1-12(2,3)15-11(14)8-9-5-4-6-10(13)7-9/h9H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyXOTTYZVQAAWQAU-VIFPVBQESA-N
MW212.29 g/mol
LogP2.48
Rot. Bonds2

About tert-butyl 2-[(1S)-3-oxocyclohexyl]acetate

tert-butyl 2-[(1S)-3-oxocyclohexyl]acetate (PubChem CID 141145832) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is tert-butyl 2-[(1S)-3-oxocyclohexyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S)-3-oxocyclohexyl]acetate
PubChem CID141145832
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nametert-butyl 2-[(1S)-3-oxocyclohexyl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1CCCC(=O)C1
InChIInChI=1S/C12H20O3/c1-12(2,3)15-11(14)8-9-5-4-6-10(13)7-9/h9H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyXOTTYZVQAAWQAU-VIFPVBQESA-N
XLogP2.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(1S)-3-oxocyclohexyl]acetate
CID 10535152
tert-butyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate
CID 160524581
tert-butyl 2-(4-hydroxycyclohexyl)acetate
CID 18919465
tert-butyl 2-(2,3-dioxocyclopentyl)acetate
CID 91496821
tert-butyl 2-(4-formylcyclohexyl)acetate
CID 86602219
ethyl (3-oxocyclohexyl)methyl carbonate
CID 53375262
tert-butyl (2R)-2-[(1R)-3-oxocyclohexyl]propanoate
CID 11218403
(3R)-3-(1-hydroxy-2-methylpropan-2-yl)cyclohexan-1-one
CID 102386469
tert-butyl 2-(3-methyl-2,4-dioxocyclohexyl)acetate
CID 23253643
tert-butyl 2-(1-methyl-2,6-dioxopiperidin-3-yl)acetate
CID 58127117
ethyl 2-(3-oxocyclohexyl)sulfanylacetate
CID 64715245
tert-butyl 2-[4-(1,2-dihydroxyethyl)cyclohexyl]acetate
CID 157377003

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S)-3-oxocyclohexyl]acetate?
The IUPAC name of tert-butyl 2-[(1S)-3-oxocyclohexyl]acetate (CID 141145832) is tert-butyl 2-[(1S)-3-oxocyclohexyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1S)-3-oxocyclohexyl]acetate?
The canonical SMILES for tert-butyl 2-[(1S)-3-oxocyclohexyl]acetate is CC(C)(C)OC(=O)C[C@H]1CCCC(=O)C1.
What is the InChIKey of tert-butyl 2-[(1S)-3-oxocyclohexyl]acetate?
The InChIKey is XOTTYZVQAAWQAU-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20O3/c1-12(2,3)15-11(14)8-9-5-4-6-10(13)7-9/h9H,4-8H2,1-3H3/t9-/m0/s1.
What are the key properties of tert-butyl 2-[(1S)-3-oxocyclohexyl]acetate?
tert-butyl 2-[(1S)-3-oxocyclohexyl]acetate has a molecular weight of 212.29 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S)-3-oxocyclohexyl]acetate is sourced from PubChem (CID 141145832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).