cis-(1R,3S)-3-[(E)-2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C13H19FO4 — CID 67894218

IUPACcis-(1R,3S)-3-[(E)-2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)/C(F)=C\[C@@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C13H19FO4/c1-12(2,3)18-11(17)8(14)6-7-9(10(15)16)13(7,4)5/h6-7,9H,1-5H3,(H,15,16)/b8-6+/t7-,9+/m1/s1
InChIKeyGJRLRWILVCEVKI-IQDDUSTRSA-N
MW258.29 g/mol
LogP2.54
Rot. Bonds3

About cis-(1R,3S)-3-[(E)-2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-3-[(E)-2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 67894218) has the molecular formula C13H19FO4 and a molecular weight of 258.29 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(E)-2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(E)-2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID67894218
Molecular FormulaC13H19FO4
Molecular Weight258.29 g/mol
Exact Mass258.13
IUPAC Namecis-(1R,3S)-3-[(E)-2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)/C(F)=C\[C@@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C13H19FO4/c1-12(2,3)18-11(17)8(14)6-7-9(10(15)16)13(7,4)5/h6-7,9H,1-5H3,(H,15,16)/b8-6+/t7-,9+/m1/s1
InChIKeyGJRLRWILVCEVKI-IQDDUSTRSA-N
XLogP2.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cis-(1R,3S)-3-[(E)-2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(E)-2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 19016839
trans-benzyl (1R,3R)-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 54107449
cis-(1R,3R)-2,2-dimethyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
CID 54572550
trans-(1R,3S)-2,2-dimethyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
CID 54572549
3-[(E)-2-chloro-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 14770506
3-(2-chloro-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride
CID 173434847
cis-(1S,3R)-3-(2,3-dichloro-3,3-difluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 86737384
(1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrachloroprop-1-enyl)cyclopropane-1-carboxylic acid
CID 173397497
2,2-dimethyl-3-[(E)-3,3,3-trifluoro-2-methoxyprop-1-enyl]cyclopropane-1-carboxylic acid
CID 20564394
3-[(E)-2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 21274108
3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 5369966
CID 170844573
CID 170844573

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(E)-2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[(E)-2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 67894218) is cis-(1R,3S)-3-[(E)-2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[(E)-2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[(E)-2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)/C(F)=C\[C@@H]1[C@@H](C(=O)O)C1(C)C.
What is the InChIKey of cis-(1R,3S)-3-[(E)-2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is GJRLRWILVCEVKI-IQDDUSTRSA-N. The full InChI is InChI=1S/C13H19FO4/c1-12(2,3)18-11(17)8(14)6-7-9(10(15)16)13(7,4)5/h6-7,9H,1-5H3,(H,15,16)/b8-6+/t7-,9+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[(E)-2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-[(E)-2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 258.29 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(E)-2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 67894218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).