ethyl 5-[2-(trifluoromethyl)prop-2-enoyloxy]bicyclo[2.2.1]heptane-2-carboxylate

C14H17F3O4 — CID 91376261

IUPACethyl 5-[2-(trifluoromethyl)prop-2-enoyloxy]bicyclo[2.2.1]heptane-2-carboxylate
SMILESC=C(C(=O)OC1CC2CC1CC2C(=O)OCC)C(F)(F)F
InChIInChI=1S/C14H17F3O4/c1-3-20-13(19)10-5-9-4-8(10)6-11(9)21-12(18)7(2)14(15,16)17/h8-11H,2-6H2,1H3
InChIKeyBGJGHJTVJOFPKF-UHFFFAOYSA-N
MW306.28 g/mol
LogP2.63
Rot. Bonds4

About ethyl 5-[2-(trifluoromethyl)prop-2-enoyloxy]bicyclo[2.2.1]heptane-2-carboxylate

ethyl 5-[2-(trifluoromethyl)prop-2-enoyloxy]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 91376261) has the molecular formula C14H17F3O4 and a molecular weight of 306.28 g/mol. Its IUPAC name is ethyl 5-[2-(trifluoromethyl)prop-2-enoyloxy]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(trifluoromethyl)prop-2-enoyloxy]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID91376261
Molecular FormulaC14H17F3O4
Molecular Weight306.28 g/mol
Exact Mass306.11
IUPAC Nameethyl 5-[2-(trifluoromethyl)prop-2-enoyloxy]bicyclo[2.2.1]heptane-2-carboxylate
SMILESC=C(C(=O)OC1CC2CC1CC2C(=O)OCC)C(F)(F)F
InChIInChI=1S/C14H17F3O4/c1-3-20-13(19)10-5-9-4-8(10)6-11(9)21-12(18)7(2)14(15,16)17/h8-11H,2-6H2,1H3
InChIKeyBGJGHJTVJOFPKF-UHFFFAOYSA-N
XLogP2.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 5-[2-(trifluoromethyl)prop-2-enoyloxy]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

ethyl 5-propanoyloxybicyclo[2.2.1]heptane-2-carboxylate
CID 102096688
2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)prop-2-enoate
CID 20768646
ethyl 2-aminocyclopropane-1-carboxylate
CID 53488445
bis(2-methylprop-2-enyl) bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 139939081
2-adamantyl 2-(trifluoromethyl)prop-2-enoate
CID 10214718
trans-ethyl (1R,2R)-2-acetyloxycyclopropane-1-carboxylate
CID 11423844
5-propanoyloxybicyclo[2.2.1]heptane-2-carboxylic acid
CID 123284569
cis-ethyl (1R,2R)-2-(trifluoromethoxymethyl)cyclopropane-1-carboxylate
CID 142540009
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
trans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 12547530
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(trifluoromethyl)prop-2-enoyloxy]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl 5-[2-(trifluoromethyl)prop-2-enoyloxy]bicyclo[2.2.1]heptane-2-carboxylate (CID 91376261) is ethyl 5-[2-(trifluoromethyl)prop-2-enoyloxy]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl 5-[2-(trifluoromethyl)prop-2-enoyloxy]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl 5-[2-(trifluoromethyl)prop-2-enoyloxy]bicyclo[2.2.1]heptane-2-carboxylate is C=C(C(=O)OC1CC2CC1CC2C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 5-[2-(trifluoromethyl)prop-2-enoyloxy]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is BGJGHJTVJOFPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O4/c1-3-20-13(19)10-5-9-4-8(10)6-11(9)21-12(18)7(2)14(15,16)17/h8-11H,2-6H2,1H3.
What are the key properties of ethyl 5-[2-(trifluoromethyl)prop-2-enoyloxy]bicyclo[2.2.1]heptane-2-carboxylate?
ethyl 5-[2-(trifluoromethyl)prop-2-enoyloxy]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 306.28 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(trifluoromethyl)prop-2-enoyloxy]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 91376261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).