[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

C16H20O2 — CID 124933514

IUPAC[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OC[C@H]1C[C@H]2C=C[C@H]1C2)[C@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C16H20O2/c17-16(15-8-11-2-4-13(15)6-11)18-9-14-7-10-1-3-12(14)5-10/h1-4,10-15H,5-9H2/t10-,11-,12-,13-,14+,15-/m0/s1
InChIKeySOSZGLNDFITMMF-UQGHGMQMSA-N
MW244.33 g/mol
LogP2.95
Rot. Bonds3

About [(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 124933514) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is [(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID124933514
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OC[C@H]1C[C@H]2C=C[C@H]1C2)[C@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C16H20O2/c17-16(15-8-11-2-4-13(15)6-11)18-9-14-7-10-1-3-12(14)5-10/h1-4,10-15H,5-9H2/t10-,11-,12-,13-,14+,15-/m0/s1
InChIKeySOSZGLNDFITMMF-UQGHGMQMSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 71023765
ethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10899051
2-bicyclo[2.2.1]hept-5-enylmethyl bicyclo[2.2.1]heptane-2-carboxylate
CID 66902864
[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl N-[[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methoxycarbonylamino]carbamate
CID 134883298
2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22023936
[4-hydroxy-3,3-bis(hydroxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 174980269
4-hydroxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22987067
butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11074293
4-methylpentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155012012
2-bicyclo[2.2.1]hept-5-enylmethyl 2-fluoroprop-2-enoate
CID 139381242
[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl prop-2-enoate
CID 11816189
bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine
CID 44889483

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 124933514) is [(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OC[C@H]1C[C@H]2C=C[C@H]1C2)[C@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of [(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is SOSZGLNDFITMMF-UQGHGMQMSA-N. The full InChI is InChI=1S/C16H20O2/c17-16(15-8-11-2-4-13(15)6-11)18-9-14-7-10-1-3-12(14)5-10/h1-4,10-15H,5-9H2/t10-,11-,12-,13-,14+,15-/m0/s1.
What are the key properties of [(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 244.33 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 124933514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).