trans-(1R,3R)-3-(3-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C12H13ClO2 — CID 11481517

IUPACtrans-(1R,3R)-3-(3-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C12H13ClO2/c1-12(2)9(10(12)11(14)15)7-4-3-5-8(13)6-7/h3-6,9-10H,1-2H3,(H,14,15)/t9-,10+/m1/s1
InChIKeyBPQATEPQCCWLDZ-ZJUUUORDSA-N
MW224.69 g/mol
LogP3.16
Rot. Bonds2

About trans-(1R,3R)-3-(3-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1R,3R)-3-(3-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 11481517) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is trans-(1R,3R)-3-(3-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-(3-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID11481517
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Nametrans-(1R,3R)-3-(3-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C12H13ClO2/c1-12(2)9(10(12)11(14)15)7-4-3-5-8(13)6-7/h3-6,9-10H,1-2H3,(H,14,15)/t9-,10+/m1/s1
InChIKeyBPQATEPQCCWLDZ-ZJUUUORDSA-N
XLogP3.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[3-(3-chlorophenyl)-2,2-dimethylcyclopropyl]propan-1-one
CID 20778842
3-(3-hydroxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 82368619
trans-(1S,3S)-2,2-dimethyl-3-(3-methylsulfanylphenyl)cyclopropane-1-carboxylic acid
CID 178197890
3-(3-chlorophenyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide
CID 54403204
3-(3-chlorophenyl)-N-methoxy-N,2,2-trimethylcyclopropane-1-carboxamide
CID 20778915
trans-(1S,3S)-2,2-dimethyl-3-(3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid
CID 178197587
trans-(1S,3S)-3-[3-(methoxymethyl)phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 178202509
3-(2,3-dichlorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 82368625
trans-(1S,3S)-3-(3-hydroxy-4-methylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 178197143
2-(3-chlorophenyl)cyclopropane-1-carboxylic acid
CID 23423018
trans-(1S,3S)-3-(3-hydroxy-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 178199478
2-(3-chlorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 102570151

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-(3-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-(3-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 11481517) is trans-(1R,3R)-3-(3-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-(3-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-(3-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@H]1c1cccc(Cl)c1.
What is the InChIKey of trans-(1R,3R)-3-(3-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is BPQATEPQCCWLDZ-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-12(2)9(10(12)11(14)15)7-4-3-5-8(13)6-7/h3-6,9-10H,1-2H3,(H,14,15)/t9-,10+/m1/s1.
What are the key properties of trans-(1R,3R)-3-(3-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1R,3R)-3-(3-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 224.69 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-(3-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 11481517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).