2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl 2-methylpropanoate

C12H20O3 — CID 129037323

IUPAC2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCC1CC2CCC1O2
InChIInChI=1S/C12H20O3/c1-8(2)12(13)14-6-5-9-7-10-3-4-11(9)15-10/h8-11H,3-7H2,1-2H3
InChIKeyNWAPSEMIXYJQHG-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.14
Rot. Bonds4

About 2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl 2-methylpropanoate

2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl 2-methylpropanoate (PubChem CID 129037323) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl 2-methylpropanoate
PubChem CID129037323
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCC1CC2CCC1O2
InChIInChI=1S/C12H20O3/c1-8(2)12(13)14-6-5-9-7-10-3-4-11(9)15-10/h8-11H,3-7H2,1-2H3
InChIKeyNWAPSEMIXYJQHG-UHFFFAOYSA-N
XLogP2.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N'-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)propanimidamide
CID 130505243
methyl 2-[(1R,2R)-7-oxabicyclo[2.2.1]heptan-2-yl]acetate
CID 130359597
2-(2,4-diethylcyclopentyl)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 59912499
2-amino-4-methoxy-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)butanamide
CID 114267337
2-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)propanamide
CID 130164935
[(2S)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine
CID 144577021
2-amino-3-methoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)propanamide;hydrochloride
CID 120992551
3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethoxy]propylsilane;3-(7-oxabicyclo[2.2.1]heptan-2-ylmethoxy)propylsilane
CID 165033628
1,1,3,3-tetramethyl-2-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]guanidine
CID 122098673
7-oxabicyclo[2.2.1]heptan-2-ylmethanesulfonic acid
CID 156806173
2-methyl-N-[(2S)-7-oxabicyclo[2.2.1]heptan-2-yl]propanamide
CID 131020268
2-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 113235526

Frequently Asked Questions

What is the IUPAC name of 2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl 2-methylpropanoate?
The IUPAC name of 2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl 2-methylpropanoate (CID 129037323) is 2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl 2-methylpropanoate.
What is the SMILES notation for 2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl 2-methylpropanoate?
The canonical SMILES for 2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl 2-methylpropanoate is CC(C)C(=O)OCCC1CC2CCC1O2.
What is the InChIKey of 2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl 2-methylpropanoate?
The InChIKey is NWAPSEMIXYJQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-8(2)12(13)14-6-5-9-7-10-3-4-11(9)15-10/h8-11H,3-7H2,1-2H3.
What are the key properties of 2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl 2-methylpropanoate?
2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl 2-methylpropanoate has a molecular weight of 212.29 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl 2-methylpropanoate is sourced from PubChem (CID 129037323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).