[(2S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate

C13H20O2 — CID 101419322

IUPAC[(2S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@]1(CC)CC2CCC1C2
InChIInChI=1S/C13H20O2/c1-4-13(15-12(14)9(2)3)8-10-5-6-11(13)7-10/h10-11H,2,4-8H2,1,3H3/t10?,11?,13-/m0/s1
InChIKeySYNSEBWRJKJOOA-XIVSLSHWSA-N
MW208.30 g/mol
LogP3.07
Rot. Bonds3

About [(2S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate

[(2S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate (PubChem CID 101419322) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is [(2S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(2S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
PubChem CID101419322
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name[(2S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@]1(CC)CC2CCC1C2
InChIInChI=1S/C13H20O2/c1-4-13(15-12(14)9(2)3)8-10-5-6-11(13)7-10/h10-11H,2,4-8H2,1,3H3/t10?,11?,13-/m0/s1
InChIKeySYNSEBWRJKJOOA-XIVSLSHWSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.07
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

[(1R,2R,4S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 91342821
(8-ethyl-8-tricyclo[5.3.1.04,9]undecanyl) 2-methylprop-2-enoate
CID 148584656
[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 159841949
[2-(2-bicyclo[2.2.1]heptanyl)-1-ethyl-4-methylcyclopentyl] 2-methylprop-2-enoate
CID 20700748
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 118580056
(2-ethyl-2-bicyclo[2.2.1]heptanyl) oxolane-2-carboxylate
CID 22085830
(4-ethyl-4-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecanyl) 2-methylprop-2-enoate
CID 58819304
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylprop-2-enoate;(1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylprop-2-enoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate
CID 159291248
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 20681901
(2'-methyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl) 2-methylprop-2-enoate
CID 20700758
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) prop-2-enoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate;(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate
CID 158864714
1-tricyclo[3.2.1.02,7]octanyl 2-methylprop-2-enoate
CID 155725185

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The IUPAC name of [(2S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate (CID 101419322) is [(2S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(2S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The canonical SMILES for [(2S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@@]1(CC)CC2CCC1C2.
What is the InChIKey of [(2S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The InChIKey is SYNSEBWRJKJOOA-XIVSLSHWSA-N. The full InChI is InChI=1S/C13H20O2/c1-4-13(15-12(14)9(2)3)8-10-5-6-11(13)7-10/h10-11H,2,4-8H2,1,3H3/t10?,11?,13-/m0/s1.
What are the key properties of [(2S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
[(2S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate has a molecular weight of 208.30 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate is sourced from PubChem (CID 101419322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).