ethyl 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoate

C13H20O2 — CID 10703588

IUPACethyl 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoate
SMILESC=C(C[C@H]1C[C@H]2CC[C@@H]1C2)C(=O)OCC
InChIInChI=1S/C13H20O2/c1-3-15-13(14)9(2)6-12-8-10-4-5-11(12)7-10/h10-12H,2-8H2,1H3/t10-,11+,12-/m0/s1
InChIKeyDIXXRZAOFNYIFK-TUAOUCFPSA-N
MW208.30 g/mol
LogP2.93
Rot. Bonds4

About ethyl 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoate

ethyl 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoate (PubChem CID 10703588) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is ethyl 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoate
PubChem CID10703588
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Nameethyl 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoate
SMILESC=C(C[C@H]1C[C@H]2CC[C@@H]1C2)C(=O)OCC
InChIInChI=1S/C13H20O2/c1-3-15-13(14)9(2)6-12-8-10-4-5-11(12)7-10/h10-12H,2-8H2,1H3/t10-,11+,12-/m0/s1
InChIKeyDIXXRZAOFNYIFK-TUAOUCFPSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 10655027
ethyl 2-[(2-bicyclo[2.2.1]heptanylamino)methyl]prop-2-enoate
CID 103254729
ethyl 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanoate
CID 98287617
propyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 43389559
2-(2-bicyclo[2.2.1]heptanyl)-N,N-dimethylacetamide
CID 42910279
2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 11457802
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl chloride
CID 124526975
3-amino-1-(2-bicyclo[2.2.1]heptanyl)-3-ethylpentan-2-one
CID 116592595
3-(2-bicyclo[2.2.1]heptanyl)-1-cyclohexyl-1-ethoxypropan-2-one
CID 116751322
ethyl 3-(2-bicyclo[2.2.1]heptanylmethylamino)-2-methylpropanoate
CID 55232433
ethyl 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbut-3-enoate
CID 102639370
1-(2-bicyclo[2.2.1]heptanyl)-3-(propylamino)propan-2-one
CID 116562735

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoate (CID 10703588) is ethyl 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoate is C=C(C[C@H]1C[C@H]2CC[C@@H]1C2)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoate?
The InChIKey is DIXXRZAOFNYIFK-TUAOUCFPSA-N. The full InChI is InChI=1S/C13H20O2/c1-3-15-13(14)9(2)6-12-8-10-4-5-11(12)7-10/h10-12H,2-8H2,1H3/t10-,11+,12-/m0/s1.
What are the key properties of ethyl 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoate?
ethyl 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoate has a molecular weight of 208.30 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoate is sourced from PubChem (CID 10703588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).