trans-(1R,3R)-1-benzyl-3-[(Z)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C18H21FO4 — CID 88650649

IUPACtrans-(1R,3R)-1-benzyl-3-[(Z)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H](/C=C\C(=O)OCCF)[C@@]1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H21FO4/c1-17(2)14(8-9-15(20)23-11-10-19)18(17,16(21)22)12-13-6-4-3-5-7-13/h3-9,14H,10-12H2,1-2H3,(H,21,22)/b9-8-/t14-,18+/m1/s1
InChIKeyBVNQGOKJZJIJFF-BLZHTEAHSA-N
MW320.36 g/mol
LogP3.03
Rot. Bonds7

About trans-(1R,3R)-1-benzyl-3-[(Z)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1R,3R)-1-benzyl-3-[(Z)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 88650649) has the molecular formula C18H21FO4 and a molecular weight of 320.36 g/mol. Its IUPAC name is trans-(1R,3R)-1-benzyl-3-[(Z)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-1-benzyl-3-[(Z)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID88650649
Molecular FormulaC18H21FO4
Molecular Weight320.36 g/mol
Exact Mass320.14
IUPAC Nametrans-(1R,3R)-1-benzyl-3-[(Z)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H](/C=C\C(=O)OCCF)[C@@]1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H21FO4/c1-17(2)14(8-9-15(20)23-11-10-19)18(17,16(21)22)12-13-6-4-3-5-7-13/h3-9,14H,10-12H2,1-2H3,(H,21,22)/b9-8-/t14-,18+/m1/s1
InChIKeyBVNQGOKJZJIJFF-BLZHTEAHSA-N
XLogP3.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-1-benzyl-3-[(Z)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-1-benzyl-3-[(Z)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 88650649) is trans-(1R,3R)-1-benzyl-3-[(Z)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-1-benzyl-3-[(Z)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-1-benzyl-3-[(Z)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@@H](/C=C\C(=O)OCCF)[C@@]1(Cc1ccccc1)C(=O)O.
What is the InChIKey of trans-(1R,3R)-1-benzyl-3-[(Z)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is BVNQGOKJZJIJFF-BLZHTEAHSA-N. The full InChI is InChI=1S/C18H21FO4/c1-17(2)14(8-9-15(20)23-11-10-19)18(17,16(21)22)12-13-6-4-3-5-7-13/h3-9,14H,10-12H2,1-2H3,(H,21,22)/b9-8-/t14-,18+/m1/s1.
What are the key properties of trans-(1R,3R)-1-benzyl-3-[(Z)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1R,3R)-1-benzyl-3-[(Z)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 320.36 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-1-benzyl-3-[(Z)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 88650649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).