trans-(1S,2S)-2-methyl-2-phenylcyclopropane-1-carboxylic acid

C11H12O2 — CID 94252589

IUPACtrans-(1S,2S)-2-methyl-2-phenylcyclopropane-1-carboxylic acid
SMILESC[C@]1(c2ccccc2)C[C@@H]1C(=O)O
InChIInChI=1S/C11H12O2/c1-11(7-9(11)10(12)13)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,12,13)/t9-,11-/m1/s1
InChIKeyYQGDRMBKFXAICH-MWLCHTKSSA-N
MW176.22 g/mol
LogP2.05
Rot. Bonds2

About trans-(1S,2S)-2-methyl-2-phenylcyclopropane-1-carboxylic acid

trans-(1S,2S)-2-methyl-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 94252589) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is trans-(1S,2S)-2-methyl-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-methyl-2-phenylcyclopropane-1-carboxylic acid
PubChem CID94252589
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Nametrans-(1S,2S)-2-methyl-2-phenylcyclopropane-1-carboxylic acid
SMILESC[C@]1(c2ccccc2)C[C@@H]1C(=O)O
InChIInChI=1S/C11H12O2/c1-11(7-9(11)10(12)13)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,12,13)/t9-,11-/m1/s1
InChIKeyYQGDRMBKFXAICH-MWLCHTKSSA-N
XLogP2.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-methyl-2-phenylcyclopropane-1-carboxylic acid (CID 94252589) is trans-(1S,2S)-2-methyl-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-methyl-2-phenylcyclopropane-1-carboxylic acid is C[C@]1(c2ccccc2)C[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2S)-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is YQGDRMBKFXAICH-MWLCHTKSSA-N. The full InChI is InChI=1S/C11H12O2/c1-11(7-9(11)10(12)13)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,12,13)/t9-,11-/m1/s1.
What are the key properties of trans-(1S,2S)-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-methyl-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 176.22 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-methyl-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 94252589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).