ethyl 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanoate

C12H20O2 — CID 98287617

IUPACethyl 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanoate
SMILESCCOC(=O)CC[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C12H20O2/c1-2-14-12(13)6-5-11-8-9-3-4-10(11)7-9/h9-11H,2-8H2,1H3/t9-,10-,11-/m0/s1
InChIKeyAMNZGAJUSFXSFY-DCAQKATOSA-N
MW196.29 g/mol
LogP2.77
Rot. Bonds4

About ethyl 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanoate

ethyl 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanoate (PubChem CID 98287617) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is ethyl 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanoate
PubChem CID98287617
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nameethyl 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanoate
SMILESCCOC(=O)CC[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C12H20O2/c1-2-14-12(13)6-5-11-8-9-3-4-10(11)7-9/h9-11H,2-8H2,1H3/t9-,10-,11-/m0/s1
InChIKeyAMNZGAJUSFXSFY-DCAQKATOSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanoate with MolForge

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Related Compounds

methyl 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]propanoate
CID 11367388
ethyl 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 10655027
2-prop-2-enoyloxyethyl 3-(2-bicyclo[2.2.1]heptanyl)propanoate
CID 158227585
ethyl 3-(2-methylcyclopentyl)propanoate
CID 21041510
ethyl 3-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]butanoate
CID 63683321
ethyl 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoate
CID 10703588
ethyl 2-[2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,3-dithiane-2-carboxylate
CID 11758843
propyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 43389559
2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]ethanol
CID 14043124
(2S)-2-propylbicyclo[2.2.1]heptane
CID 143719109
(1S,2S,4R)-2-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane
CID 54589598
ethyl 1-[N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157139

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanoate?
The IUPAC name of ethyl 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanoate (CID 98287617) is ethyl 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanoate.
What is the SMILES notation for ethyl 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanoate?
The canonical SMILES for ethyl 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanoate is CCOC(=O)CC[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of ethyl 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanoate?
The InChIKey is AMNZGAJUSFXSFY-DCAQKATOSA-N. The full InChI is InChI=1S/C12H20O2/c1-2-14-12(13)6-5-11-8-9-3-4-10(11)7-9/h9-11H,2-8H2,1H3/t9-,10-,11-/m0/s1.
What are the key properties of ethyl 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanoate?
ethyl 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanoate has a molecular weight of 196.29 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanoate is sourced from PubChem (CID 98287617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).