2-bicyclo[2.2.1]hept-5-enylmethyl 2-fluoroprop-2-enoate

C11H13FO2 — CID 139381242

IUPAC2-bicyclo[2.2.1]hept-5-enylmethyl 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OCC1CC2C=CC1C2
InChIInChI=1S/C11H13FO2/c1-7(12)11(13)14-6-10-5-8-2-3-9(10)4-8/h2-3,8-10H,1,4-6H2
InChIKeyAIQCBUXEJFDZTA-UHFFFAOYSA-N
MW196.22 g/mol
LogP2.22
Rot. Bonds3

About 2-bicyclo[2.2.1]hept-5-enylmethyl 2-fluoroprop-2-enoate

2-bicyclo[2.2.1]hept-5-enylmethyl 2-fluoroprop-2-enoate (PubChem CID 139381242) has the molecular formula C11H13FO2 and a molecular weight of 196.22 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enylmethyl 2-fluoroprop-2-enoate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enylmethyl 2-fluoroprop-2-enoate
PubChem CID139381242
Molecular FormulaC11H13FO2
Molecular Weight196.22 g/mol
Exact Mass196.09
IUPAC Name2-bicyclo[2.2.1]hept-5-enylmethyl 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OCC1CC2C=CC1C2
InChIInChI=1S/C11H13FO2/c1-7(12)11(13)14-6-10-5-8-2-3-9(10)4-8/h2-3,8-10H,1,4-6H2
InChIKeyAIQCBUXEJFDZTA-UHFFFAOYSA-N
XLogP2.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bicyclo[2.2.1]hept-5-enylmethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 69299162
[(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
[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl prop-2-enoate
CID 11816189
[(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
[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl butanoate
CID 91136467
2-bicyclo[2.2.1]hept-5-enylmethyl bicyclo[2.2.1]heptane-2-carboxylate
CID 66902864
2-bicyclo[2.2.1]hept-5-enylmethyl 3-methoxypropanoate
CID 151716584
2-bicyclo[2.2.1]hept-5-enylmethyl ethyl carbonate;2-bicyclo[2.2.1]hept-5-enylmethyl methyl carbonate
CID 162125941
tris(2-bicyclo[2.2.1]hept-5-enylmethyl) phosphate
CID 70616526
[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl 2-phenylacetate
CID 98571872
[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl decanoate
CID 177453546
2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
CID 102120201

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]hept-5-enylmethyl 2-fluoroprop-2-enoate?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enylmethyl 2-fluoroprop-2-enoate (CID 139381242) is 2-bicyclo[2.2.1]hept-5-enylmethyl 2-fluoroprop-2-enoate.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enylmethyl 2-fluoroprop-2-enoate?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enylmethyl 2-fluoroprop-2-enoate is C=C(F)C(=O)OCC1CC2C=CC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enylmethyl 2-fluoroprop-2-enoate?
The InChIKey is AIQCBUXEJFDZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2/c1-7(12)11(13)14-6-10-5-8-2-3-9(10)4-8/h2-3,8-10H,1,4-6H2.
What are the key properties of 2-bicyclo[2.2.1]hept-5-enylmethyl 2-fluoroprop-2-enoate?
2-bicyclo[2.2.1]hept-5-enylmethyl 2-fluoroprop-2-enoate has a molecular weight of 196.22 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]hept-5-enylmethyl 2-fluoroprop-2-enoate is sourced from PubChem (CID 139381242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).