trans-(1R,2S)-2-[2-(4-iodophenyl)ethyl]cyclopropane-1-carboxylic acid

C12H13IO2 — CID 130404266

IUPACtrans-(1R,2S)-2-[2-(4-iodophenyl)ethyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]1CCc1ccc(I)cc1
InChIInChI=1S/C12H13IO2/c13-10-5-2-8(3-6-10)1-4-9-7-11(9)12(14)15/h2-3,5-6,9,11H,1,4,7H2,(H,14,15)/t9-,11+/m0/s1
InChIKeyJPPHSCRMTKAJQK-GXSJLCMTSA-N
MW316.14 g/mol
LogP2.94
Rot. Bonds4

About trans-(1R,2S)-2-[2-(4-iodophenyl)ethyl]cyclopropane-1-carboxylic acid

trans-(1R,2S)-2-[2-(4-iodophenyl)ethyl]cyclopropane-1-carboxylic acid (PubChem CID 130404266) has the molecular formula C12H13IO2 and a molecular weight of 316.14 g/mol. Its IUPAC name is trans-(1R,2S)-2-[2-(4-iodophenyl)ethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-2-[2-(4-iodophenyl)ethyl]cyclopropane-1-carboxylic acid
PubChem CID130404266
Molecular FormulaC12H13IO2
Molecular Weight316.14 g/mol
Exact Mass316.00
IUPAC Nametrans-(1R,2S)-2-[2-(4-iodophenyl)ethyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]1CCc1ccc(I)cc1
InChIInChI=1S/C12H13IO2/c13-10-5-2-8(3-6-10)1-4-9-7-11(9)12(14)15/h2-3,5-6,9,11H,1,4,7H2,(H,14,15)/t9-,11+/m0/s1
InChIKeyJPPHSCRMTKAJQK-GXSJLCMTSA-N
XLogP2.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-aminophenyl)ethyl]cyclopropane-1-carboxylic acid
CID 112718089
(1R)-2-(2-phenylethyl)cyclopropane-1-carboxylic acid
CID 67182121
2-[2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid
CID 112717887
2-[2-(3,4-difluorophenyl)ethyl]cyclopropane-1-carboxylic acid
CID 83936253
2-[2-(4-fluoro-3-methylphenyl)ethyl]cyclopropane-1-carboxylic acid
CID 83931121
2-[2-[4-(3-pyrrol-1-ylphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid
CID 130386903
(3R,4R)-4-(2-phenylethyl)pyrrolidine-3-carboxylic acid
CID 57367804
2-[2-(2-hydroxyphenyl)ethyl]cyclopropane-1-carboxylic acid
CID 83930573
cis-(1R,2S)-2-[(4-propylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 99993212
trans-(1R,2S)-2-[2-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid
CID 130387004
2-[2-(2,5-dimethylphenyl)ethyl]cyclopropane-1-carboxylic acid
CID 83928194
2-[2-(2,4-dichlorophenyl)ethyl]cyclopropane-1-carboxylic acid
CID 83928405

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-[2-(4-iodophenyl)ethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-2-[2-(4-iodophenyl)ethyl]cyclopropane-1-carboxylic acid (CID 130404266) is trans-(1R,2S)-2-[2-(4-iodophenyl)ethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-2-[2-(4-iodophenyl)ethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-2-[2-(4-iodophenyl)ethyl]cyclopropane-1-carboxylic acid is O=C(O)[C@@H]1C[C@@H]1CCc1ccc(I)cc1.
What is the InChIKey of trans-(1R,2S)-2-[2-(4-iodophenyl)ethyl]cyclopropane-1-carboxylic acid?
The InChIKey is JPPHSCRMTKAJQK-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H13IO2/c13-10-5-2-8(3-6-10)1-4-9-7-11(9)12(14)15/h2-3,5-6,9,11H,1,4,7H2,(H,14,15)/t9-,11+/m0/s1.
What are the key properties of trans-(1R,2S)-2-[2-(4-iodophenyl)ethyl]cyclopropane-1-carboxylic acid?
trans-(1R,2S)-2-[2-(4-iodophenyl)ethyl]cyclopropane-1-carboxylic acid has a molecular weight of 316.14 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-[2-(4-iodophenyl)ethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 130404266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).