tert-butyl 2-[(4S)-4-hydroxy-4-methyloxolan-3-yl]acetate

C11H20O4 — CID 161354279

IUPACtert-butyl 2-[(4S)-4-hydroxy-4-methyloxolan-3-yl]acetate
SMILESCC(C)(C)OC(=O)CC1COC[C@@]1(C)O
InChIInChI=1S/C11H20O4/c1-10(2,3)15-9(12)5-8-6-14-7-11(8,4)13/h8,13H,5-7H2,1-4H3/t8?,11-/m1/s1
InChIKeyLRADSQDNBRDVLB-QHDYGNBISA-N
MW216.28 g/mol
LogP1.12
Rot. Bonds2

About tert-butyl 2-[(4S)-4-hydroxy-4-methyloxolan-3-yl]acetate

tert-butyl 2-[(4S)-4-hydroxy-4-methyloxolan-3-yl]acetate (PubChem CID 161354279) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is tert-butyl 2-[(4S)-4-hydroxy-4-methyloxolan-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4S)-4-hydroxy-4-methyloxolan-3-yl]acetate
PubChem CID161354279
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Nametert-butyl 2-[(4S)-4-hydroxy-4-methyloxolan-3-yl]acetate
SMILESCC(C)(C)OC(=O)CC1COC[C@@]1(C)O
InChIInChI=1S/C11H20O4/c1-10(2,3)15-9(12)5-8-6-14-7-11(8,4)13/h8,13H,5-7H2,1-4H3/t8?,11-/m1/s1
InChIKeyLRADSQDNBRDVLB-QHDYGNBISA-N
XLogP1.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3R,4S)-4-hydroxy-4-methyloxolan-3-yl]carbamate
CID 157038702
cis-(1S,3S)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 68592904
tert-butyl 2-[methyl(oxetan-3-yl)amino]acetate
CID 163286790
1-[(1R,3R)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutyl]ethanesulfonic acid
CID 91330362
2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethylazanium
CID 7168028
tert-butyl 2-[6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 68878336
tert-butyl 3-amino-3-(3-hydroxyoxetan-3-yl)propanoate
CID 163325198
tert-butyl 2-[(4S,6S)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 18644844
2-[(2-methylpropan-2-yl)oxy]ethyl 4-amino-3-methyloxolane-3-carboxylate
CID 112588090
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate
CID 11186791
tert-butyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
CID 122670979
tert-butyl 2-(4-hydroxycyclohexyl)acetate
CID 18919465

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4S)-4-hydroxy-4-methyloxolan-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(4S)-4-hydroxy-4-methyloxolan-3-yl]acetate (CID 161354279) is tert-butyl 2-[(4S)-4-hydroxy-4-methyloxolan-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4S)-4-hydroxy-4-methyloxolan-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4S)-4-hydroxy-4-methyloxolan-3-yl]acetate is CC(C)(C)OC(=O)CC1COC[C@@]1(C)O.
What is the InChIKey of tert-butyl 2-[(4S)-4-hydroxy-4-methyloxolan-3-yl]acetate?
The InChIKey is LRADSQDNBRDVLB-QHDYGNBISA-N. The full InChI is InChI=1S/C11H20O4/c1-10(2,3)15-9(12)5-8-6-14-7-11(8,4)13/h8,13H,5-7H2,1-4H3/t8?,11-/m1/s1.
What are the key properties of tert-butyl 2-[(4S)-4-hydroxy-4-methyloxolan-3-yl]acetate?
tert-butyl 2-[(4S)-4-hydroxy-4-methyloxolan-3-yl]acetate has a molecular weight of 216.28 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4S)-4-hydroxy-4-methyloxolan-3-yl]acetate is sourced from PubChem (CID 161354279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).