ethyl 2-[(2S)-2-hydroxy-2-bicyclo[2.2.1]heptanyl]acetate

C11H18O3 — CID 155932652

IUPACethyl 2-[(2S)-2-hydroxy-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCCOC(=O)C[C@@]1(O)CC2CCC1C2
InChIInChI=1S/C11H18O3/c1-2-14-10(12)7-11(13)6-8-3-4-9(11)5-8/h8-9,13H,2-7H2,1H3/t8?,9?,11-/m0/s1
InChIKeyHPDGVIFDXDEOSG-AMUVOQDHSA-N
MW198.26 g/mol
LogP1.49
Rot. Bonds3

About ethyl 2-[(2S)-2-hydroxy-2-bicyclo[2.2.1]heptanyl]acetate

ethyl 2-[(2S)-2-hydroxy-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 155932652) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl 2-[(2S)-2-hydroxy-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S)-2-hydroxy-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID155932652
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl 2-[(2S)-2-hydroxy-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCCOC(=O)C[C@@]1(O)CC2CCC1C2
InChIInChI=1S/C11H18O3/c1-2-14-10(12)7-11(13)6-8-3-4-9(11)5-8/h8-9,13H,2-7H2,1H3/t8?,9?,11-/m0/s1
InChIKeyHPDGVIFDXDEOSG-AMUVOQDHSA-N
XLogP1.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-Hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)acetic acid
CID 3439780
2-{2-Hydroxybicyclo[2.2.1]heptan-2-yl}acetic acid
CID 14958326
3-Hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 2750884
2-Hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid
CID 2770860
Cambridge id 7203699
CID 23679227
2,2-Difluoro-2-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)acetic acid
CID 81532118
[5,5,5-Trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate
CID 89175990
[8,8,8-Trifluoro-7-hydroxy-7-(trifluoromethyl)octyl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate
CID 89176026
[5,5,5-Trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate
CID 89176028
2,2-Difluoro-2-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)acetate
CID 164746496
3-Hydroxybicyclo[2.2.1]heptane-2-carboxylic acid
CID 22352097
(1R,2S,3S,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 6543878

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-2-hydroxy-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of ethyl 2-[(2S)-2-hydroxy-2-bicyclo[2.2.1]heptanyl]acetate (CID 155932652) is ethyl 2-[(2S)-2-hydroxy-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for ethyl 2-[(2S)-2-hydroxy-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for ethyl 2-[(2S)-2-hydroxy-2-bicyclo[2.2.1]heptanyl]acetate is CCOC(=O)C[C@@]1(O)CC2CCC1C2.
What is the InChIKey of ethyl 2-[(2S)-2-hydroxy-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is HPDGVIFDXDEOSG-AMUVOQDHSA-N. The full InChI is InChI=1S/C11H18O3/c1-2-14-10(12)7-11(13)6-8-3-4-9(11)5-8/h8-9,13H,2-7H2,1H3/t8?,9?,11-/m0/s1.
What are the key properties of ethyl 2-[(2S)-2-hydroxy-2-bicyclo[2.2.1]heptanyl]acetate?
ethyl 2-[(2S)-2-hydroxy-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 198.26 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-2-hydroxy-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 155932652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).