trans-(1S,2S)-2-(3-methylphenyl)cyclopropane-1-carboxylic acid

C11H12O2 — CID 28912189

IUPACtrans-(1S,2S)-2-(3-methylphenyl)cyclopropane-1-carboxylic acid
SMILESCc1cccc([C@H]2C[C@@H]2C(=O)O)c1
InChIInChI=1S/C11H12O2/c1-7-3-2-4-8(5-7)9-6-10(9)11(12)13/h2-5,9-10H,6H2,1H3,(H,12,13)/t9-,10+/m1/s1
InChIKeyUCXIWZIPSQJEPF-ZJUUUORDSA-N
MW176.22 g/mol
LogP2.18
Rot. Bonds2

About trans-(1S,2S)-2-(3-methylphenyl)cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-(3-methylphenyl)cyclopropane-1-carboxylic acid (PubChem CID 28912189) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is trans-(1S,2S)-2-(3-methylphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(3-methylphenyl)cyclopropane-1-carboxylic acid
PubChem CID28912189
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Nametrans-(1S,2S)-2-(3-methylphenyl)cyclopropane-1-carboxylic acid
SMILESCc1cccc([C@H]2C[C@@H]2C(=O)O)c1
InChIInChI=1S/C11H12O2/c1-7-3-2-4-8(5-7)9-6-10(9)11(12)13/h2-5,9-10H,6H2,1H3,(H,12,13)/t9-,10+/m1/s1
InChIKeyUCXIWZIPSQJEPF-ZJUUUORDSA-N
XLogP2.18
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 ≤ 52.18
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-(3-methylphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-(3-methylphenyl)cyclopropane-1-carboxylic acid (CID 28912189) is trans-(1S,2S)-2-(3-methylphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-(3-methylphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-(3-methylphenyl)cyclopropane-1-carboxylic acid is Cc1cccc([C@H]2C[C@@H]2C(=O)O)c1.
What is the InChIKey of trans-(1S,2S)-2-(3-methylphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is UCXIWZIPSQJEPF-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H12O2/c1-7-3-2-4-8(5-7)9-6-10(9)11(12)13/h2-5,9-10H,6H2,1H3,(H,12,13)/t9-,10+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(3-methylphenyl)cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-(3-methylphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 176.22 g/mol, XLogP of 2.18, 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-(3-methylphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 28912189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).