[(1R,2R,4S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate

C17H26O2 — CID 91342821

IUPAC[(1R,2R,4S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC[C@@]1(OC(=O)C2C[C@H]3CC[C@@H]2C3)C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C17H26O2/c1-2-17(10-12-4-6-14(17)8-12)19-16(18)15-9-11-3-5-13(15)7-11/h11-15H,2-10H2,1H3/t11-,12-,13+,14+,15?,17+/m0/s1
InChIKeyOAIPSBWSOXSTFC-LWWMJBSKSA-N
MW262.39 g/mol
LogP3.93
Rot. Bonds3

About [(1R,2R,4S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate

[(1R,2R,4S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 91342821) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is [(1R,2R,4S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[(1R,2R,4S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID91342821
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name[(1R,2R,4S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC[C@@]1(OC(=O)C2C[C@H]3CC[C@@H]2C3)C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C17H26O2/c1-2-17(10-12-4-6-14(17)8-12)19-16(18)15-9-11-3-5-13(15)7-11/h11-15H,2-10H2,1H3/t11-,12-,13+,14+,15?,17+/m0/s1
InChIKeyOAIPSBWSOXSTFC-LWWMJBSKSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1R,2R,4S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

[(2R)-2-methyl-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 134285849
[(2S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 101419322
(2-ethyl-2-bicyclo[2.2.1]heptanyl) oxolane-2-carboxylate
CID 22085830
3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylic acid;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate
CID 90764380
ethane;(1-ethylcyclopentyl) bicyclo[2.2.1]heptane-2-carboxylate
CID 91327954
1-O-(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-O-(1-ethylcyclopentyl) 3,5-diethylcyclopentane-1,2-dicarboxylate
CID 21351450
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 118580056
(2-ethyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(2-methyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 159326494
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 20681901
ethane;methyl bicyclo[2.2.1]heptane-2-carboxylate
CID 90952196
[bicyclo[2.2.1]heptane-2-carbonyloxy(methoxy)methyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 20702523
2-hydroxyethyl bicyclo[2.2.1]heptane-2-carboxylate;2-methylpropane
CID 91028448

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [(1R,2R,4S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate (CID 91342821) is [(1R,2R,4S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [(1R,2R,4S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [(1R,2R,4S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate is CC[C@@]1(OC(=O)C2C[C@H]3CC[C@@H]2C3)C[C@H]2CC[C@@H]1C2.
What is the InChIKey of [(1R,2R,4S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is OAIPSBWSOXSTFC-LWWMJBSKSA-N. The full InChI is InChI=1S/C17H26O2/c1-2-17(10-12-4-6-14(17)8-12)19-16(18)15-9-11-3-5-13(15)7-11/h11-15H,2-10H2,1H3/t11-,12-,13+,14+,15?,17+/m0/s1.
What are the key properties of [(1R,2R,4S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate?
[(1R,2R,4S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 262.39 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 91342821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).