tert-butyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate

C12H22O3 — CID 160524581

IUPACtert-butyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1CCC[C@@H](O)C1
InChIInChI=1S/C12H22O3/c1-12(2,3)15-11(14)8-9-5-4-6-10(13)7-9/h9-10,13H,4-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyOSWMNVGZAMEWLN-VHSXEESVSA-N
MW214.30 g/mol
LogP2.27
Rot. Bonds2

About tert-butyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate

tert-butyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate (PubChem CID 160524581) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is tert-butyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate
PubChem CID160524581
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nametert-butyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1CCC[C@@H](O)C1
InChIInChI=1S/C12H22O3/c1-12(2,3)15-11(14)8-9-5-4-6-10(13)7-9/h9-10,13H,4-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyOSWMNVGZAMEWLN-VHSXEESVSA-N
XLogP2.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(4-hydroxycyclohexyl)acetate
CID 18919465
ethyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate;ethyl 2-[(1S,3S)-3-hydroxycyclohexyl]acetate
CID 159851625
tert-butyl 2-[(1R,3S)-3-hydroxycyclohexyl]oxyacetate
CID 58280201
tert-butyl 2-[(1S)-3-oxocyclohexyl]acetate
CID 141145832
tert-butyl 3-[(3-hydroxycyclohexyl)methylamino]azetidine-1-carboxylate
CID 102672364
(3-hydroxycyclohexyl)methyl 6,6-dimethylheptanoate
CID 118214260
tert-butyl 2-(4-formylcyclohexyl)acetate
CID 86602219
tert-butyl 2-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]acetate
CID 165062523
propan-2-yl 2-(3-hydroxycyclopentyl)acetate
CID 146448446
tert-butyl 2-(3-formyloxycyclobutyl)acetate
CID 174976723
tert-butyl carbamate;cyclobutanol
CID 143474652
tert-butyl 2-[(3-hydroxycyclohexyl)methoxy]acetate;tert-butyl-methyl-diphenyl-λ4-sulfane
CID 142936166

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate?
The IUPAC name of tert-butyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate (CID 160524581) is tert-butyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate?
The canonical SMILES for tert-butyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate is CC(C)(C)OC(=O)C[C@H]1CCC[C@@H](O)C1.
What is the InChIKey of tert-butyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate?
The InChIKey is OSWMNVGZAMEWLN-VHSXEESVSA-N. The full InChI is InChI=1S/C12H22O3/c1-12(2,3)15-11(14)8-9-5-4-6-10(13)7-9/h9-10,13H,4-8H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of tert-butyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate?
tert-butyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate has a molecular weight of 214.30 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate is sourced from PubChem (CID 160524581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).