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

C13H15ClO3 — CID 68674879

IUPACtrans-(1R,2R)-1-(3-chlorophenyl)-2-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@]1(c2cccc(Cl)c2)CCCC[C@H]1O
InChIInChI=1S/C13H15ClO3/c14-10-5-3-4-9(8-10)13(12(16)17)7-2-1-6-11(13)15/h3-5,8,11,15H,1-2,6-7H2,(H,16,17)/t11-,13-/m1/s1
InChIKeyUSRVGLXQMVQTSB-DGCLKSJQSA-N
MW254.71 g/mol
LogP2.60
Rot. Bonds2

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

trans-(1R,2R)-1-(3-chlorophenyl)-2-hydroxycyclohexane-1-carboxylic acid (PubChem CID 68674879) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is trans-(1R,2R)-1-(3-chlorophenyl)-2-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-1-(3-chlorophenyl)-2-hydroxycyclohexane-1-carboxylic acid
PubChem CID68674879
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Nametrans-(1R,2R)-1-(3-chlorophenyl)-2-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@]1(c2cccc(Cl)c2)CCCC[C@H]1O
InChIInChI=1S/C13H15ClO3/c14-10-5-3-4-9(8-10)13(12(16)17)7-2-1-6-11(13)15/h3-5,8,11,15H,1-2,6-7H2,(H,16,17)/t11-,13-/m1/s1
InChIKeyUSRVGLXQMVQTSB-DGCLKSJQSA-N
XLogP2.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1R,2R)-1-(3,4-dichlorophenyl)-2-hydroxycyclohexane-1-carboxylic acid
CID 68673143
1-(3-chlorophenyl)-2-methylcyclobutane-1-carboxylic acid
CID 66432381
bis[2-amino-1-(3-chlorophenyl)cyclohexyl]methanone
CID 151582814
cis-(1S,2R)-2-hydroxy-1-naphthalen-2-ylcyclohexane-1-carboxylic acid
CID 68673102
trans-(1R,2S)-2-(3-chlorophenyl)-2-(methylaminomethyl)cyclohexan-1-ol
CID 58954807
cis-(1S,2R)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid
CID 68673384
cis-(1S,2R)-2-hydroxy-1-[4-(trifluoromethoxy)phenyl]cyclohexane-1-carboxylic acid
CID 68673345
1-(3-chlorophenyl)cyclopentane-1-carboxylate
CID 26365664
bis[1-(3-chlorophenyl)cyclopropyl]methanone
CID 141485401
2-(hydroxymethyl)-1-phenylcyclohexane-1-carboxylic acid
CID 175258328
[1-(3-chlorophenyl)cyclohexyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111560944
[1-(3-chlorophenyl)cyclopropyl]carbamic acid
CID 122529573

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-(3-chlorophenyl)-2-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-1-(3-chlorophenyl)-2-hydroxycyclohexane-1-carboxylic acid (CID 68674879) is trans-(1R,2R)-1-(3-chlorophenyl)-2-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-1-(3-chlorophenyl)-2-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-1-(3-chlorophenyl)-2-hydroxycyclohexane-1-carboxylic acid is O=C(O)[C@@]1(c2cccc(Cl)c2)CCCC[C@H]1O.
What is the InChIKey of trans-(1R,2R)-1-(3-chlorophenyl)-2-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is USRVGLXQMVQTSB-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H15ClO3/c14-10-5-3-4-9(8-10)13(12(16)17)7-2-1-6-11(13)15/h3-5,8,11,15H,1-2,6-7H2,(H,16,17)/t11-,13-/m1/s1.
What are the key properties of trans-(1R,2R)-1-(3-chlorophenyl)-2-hydroxycyclohexane-1-carboxylic acid?
trans-(1R,2R)-1-(3-chlorophenyl)-2-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 254.71 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-(3-chlorophenyl)-2-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 68674879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).