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

C13H16O3 — CID 94768049

IUPACtrans-(1S,3S)-3-(2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOc1ccccc1[C@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C13H16O3/c1-13(2)10(11(13)12(14)15)8-6-4-5-7-9(8)16-3/h4-7,10-11H,1-3H3,(H,14,15)/t10-,11+/m0/s1
InChIKeyLUUTZAHXADKXFG-WDEREUQCSA-N
MW220.27 g/mol
LogP2.52
Rot. Bonds3

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

trans-(1S,3S)-3-(2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 94768049) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is trans-(1S,3S)-3-(2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-(2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID94768049
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Nametrans-(1S,3S)-3-(2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOc1ccccc1[C@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C13H16O3/c1-13(2)10(11(13)12(14)15)8-6-4-5-7-9(8)16-3/h4-7,10-11H,1-3H3,(H,14,15)/t10-,11+/m0/s1
InChIKeyLUUTZAHXADKXFG-WDEREUQCSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-(2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-(2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 94768049) is trans-(1S,3S)-3-(2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-(2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-(2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid is COc1ccccc1[C@H]1[C@H](C(=O)O)C1(C)C.
What is the InChIKey of trans-(1S,3S)-3-(2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is LUUTZAHXADKXFG-WDEREUQCSA-N. The full InChI is InChI=1S/C13H16O3/c1-13(2)10(11(13)12(14)15)8-6-4-5-7-9(8)16-3/h4-7,10-11H,1-3H3,(H,14,15)/t10-,11+/m0/s1.
What are the key properties of trans-(1S,3S)-3-(2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1S,3S)-3-(2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 220.27 g/mol, XLogP of 2.52, 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-(2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 94768049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).