trans-(1S,3S)-3-(4-fluoro-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C13H15FO3 — CID 178197173

IUPACtrans-(1S,3S)-3-(4-fluoro-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOc1cc(F)ccc1[C@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C13H15FO3/c1-13(2)10(11(13)12(15)16)8-5-4-7(14)6-9(8)17-3/h4-6,10-11H,1-3H3,(H,15,16)/t10-,11+/m0/s1
InChIKeyOLKOKEDUZUWVDP-WDEREUQCSA-N
MW238.26 g/mol
LogP2.66
Rot. Bonds3

About trans-(1S,3S)-3-(4-fluoro-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1S,3S)-3-(4-fluoro-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 178197173) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is trans-(1S,3S)-3-(4-fluoro-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-(4-fluoro-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID178197173
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Nametrans-(1S,3S)-3-(4-fluoro-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOc1cc(F)ccc1[C@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C13H15FO3/c1-13(2)10(11(13)12(15)16)8-5-4-7(14)6-9(8)17-3/h4-6,10-11H,1-3H3,(H,15,16)/t10-,11+/m0/s1
InChIKeyOLKOKEDUZUWVDP-WDEREUQCSA-N
XLogP2.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1S,3S)-3-(2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 94768049
3-(3-fluoro-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 82159310
trans-(1S,3S)-3-(3-hydroxy-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 178199478
cis-(1S,3R)-3-[(5-fluoro-2-methoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066120
2-(5-fluoro-2-methoxyphenyl)-2-methylcyclopropane-1-carboxylic acid
CID 82114871
trans-(1S,3S)-3-(2,5-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 94767686
trans-(1S,3S)-2,2-dimethyl-3-(3-methylsulfanylphenyl)cyclopropane-1-carboxylic acid
CID 178197890
2-[(4-fluoro-2-methoxyanilino)methyl]prop-2-enoic acid
CID 103245520
4-fluoro-2-methoxybenzenesulfinic acid
CID 129211704
3-(4-fluoro-2-methoxyanilino)-3-oxopropanoic acid
CID 62232302
2-(4-fluoro-2-methoxyanilino)-2-phenylacetic acid
CID 103245512
2-(5-fluoro-2-methoxyphenyl)cycloheptane-1-carboxylic acid
CID 82782977

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-(4-fluoro-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-(4-fluoro-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 178197173) is trans-(1S,3S)-3-(4-fluoro-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-(4-fluoro-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-(4-fluoro-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid is COc1cc(F)ccc1[C@H]1[C@H](C(=O)O)C1(C)C.
What is the InChIKey of trans-(1S,3S)-3-(4-fluoro-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is OLKOKEDUZUWVDP-WDEREUQCSA-N. The full InChI is InChI=1S/C13H15FO3/c1-13(2)10(11(13)12(15)16)8-5-4-7(14)6-9(8)17-3/h4-6,10-11H,1-3H3,(H,15,16)/t10-,11+/m0/s1.
What are the key properties of trans-(1S,3S)-3-(4-fluoro-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1S,3S)-3-(4-fluoro-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 238.26 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-(4-fluoro-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 178197173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).