cis-(1S,2S)-2-[2-(4-methoxyphenyl)ethynyl]cyclopropane-1-carboxylic acid

C13H12O3 — CID 90673059

IUPACcis-(1S,2S)-2-[2-(4-methoxyphenyl)ethynyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(C#C[C@H]2C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C13H12O3/c1-16-11-6-3-9(4-7-11)2-5-10-8-12(10)13(14)15/h3-4,6-7,10,12H,8H2,1H3,(H,14,15)/t10-,12-/m0/s1
InChIKeyXEFDLRHVBAVFIU-JQWIXIFHSA-N
MW216.24 g/mol
LogP1.77
Rot. Bonds2

About cis-(1S,2S)-2-[2-(4-methoxyphenyl)ethynyl]cyclopropane-1-carboxylic acid

cis-(1S,2S)-2-[2-(4-methoxyphenyl)ethynyl]cyclopropane-1-carboxylic acid (PubChem CID 90673059) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is cis-(1S,2S)-2-[2-(4-methoxyphenyl)ethynyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2S)-2-[2-(4-methoxyphenyl)ethynyl]cyclopropane-1-carboxylic acid
PubChem CID90673059
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Namecis-(1S,2S)-2-[2-(4-methoxyphenyl)ethynyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(C#C[C@H]2C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C13H12O3/c1-16-11-6-3-9(4-7-11)2-5-10-8-12(10)13(14)15/h3-4,6-7,10,12H,8H2,1H3,(H,14,15)/t10-,12-/m0/s1
InChIKeyXEFDLRHVBAVFIU-JQWIXIFHSA-N
XLogP1.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)sulfanylcyclopropane-1-carboxylic acid
CID 117033541
5-[2-(4-methoxyphenyl)ethynyl]-2,3-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 90262371
9-[2-(4-methoxyphenyl)ethynyl]-11-methylsulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 134953311
tert-butyl (1R,8S)-9-[2-(4-methoxyphenyl)ethynyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate
CID 102497691
3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one
CID 101128988
2-[(4-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270389
4-ethyl-2-(4-methoxyphenyl)sulfanylcyclohexane-1-carboxylic acid
CID 63099271
(1R,2R,4S)-2-ethyl-4-[(4-methoxyphenyl)methoxy]cyclopentane-1-carboxylic acid
CID 125472318
cis-(1R,2S)-2-[(4-methoxyphenyl)methoxycarbonyl]cyclopropane-1-carboxylic acid
CID 166500685
2-(2,5-dimethoxybenzoyl)cyclopropane-1-carboxylic acid
CID 116918493
trans-(1S,2S)-2-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid
CID 36688340
cis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 91536738

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-[2-(4-methoxyphenyl)ethynyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2S)-2-[2-(4-methoxyphenyl)ethynyl]cyclopropane-1-carboxylic acid (CID 90673059) is cis-(1S,2S)-2-[2-(4-methoxyphenyl)ethynyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2S)-2-[2-(4-methoxyphenyl)ethynyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2S)-2-[2-(4-methoxyphenyl)ethynyl]cyclopropane-1-carboxylic acid is COc1ccc(C#C[C@H]2C[C@@H]2C(=O)O)cc1.
What is the InChIKey of cis-(1S,2S)-2-[2-(4-methoxyphenyl)ethynyl]cyclopropane-1-carboxylic acid?
The InChIKey is XEFDLRHVBAVFIU-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H12O3/c1-16-11-6-3-9(4-7-11)2-5-10-8-12(10)13(14)15/h3-4,6-7,10,12H,8H2,1H3,(H,14,15)/t10-,12-/m0/s1.
What are the key properties of cis-(1S,2S)-2-[2-(4-methoxyphenyl)ethynyl]cyclopropane-1-carboxylic acid?
cis-(1S,2S)-2-[2-(4-methoxyphenyl)ethynyl]cyclopropane-1-carboxylic acid has a molecular weight of 216.24 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-[2-(4-methoxyphenyl)ethynyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90673059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).