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

C9H12O2 — CID 11887463

IUPACmethyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C9H12O2/c1-11-9(10)8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3/t6-,7+,8+/m1/s1
InChIKeyRMAZRAQKPTXZNL-CSMHCCOUSA-N
MW152.19 g/mol
LogP1.37
Rot. Bonds1

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

methyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11887463) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is methyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11887463
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Namemethyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C9H12O2/c1-11-9(10)8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3/t6-,7+,8+/m1/s1
InChIKeyRMAZRAQKPTXZNL-CSMHCCOUSA-N
XLogP1.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11887463) is methyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)[C@H]1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of methyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is RMAZRAQKPTXZNL-CSMHCCOUSA-N. The full InChI is InChI=1S/C9H12O2/c1-11-9(10)8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3/t6-,7+,8+/m1/s1.
What are the key properties of methyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 152.19 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11887463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).