cis-(1S,2S)-2-(2-ethynylphenyl)-1-methoxycarbonylcyclopropane-1-carboxylic acid

C14H12O4 — CID 102368841

IUPACcis-(1S,2S)-2-(2-ethynylphenyl)-1-methoxycarbonylcyclopropane-1-carboxylic acid
SMILESC#Cc1ccccc1[C@@H]1C[C@]1(C(=O)O)C(=O)OC
InChIInChI=1S/C14H12O4/c1-3-9-6-4-5-7-10(9)11-8-14(11,12(15)16)13(17)18-2/h1,4-7,11H,8H2,2H3,(H,15,16)/t11-,14-/m0/s1
InChIKeyOXBWXUQOHGTLPE-FZMZJTMJSA-N
MW244.25 g/mol
LogP1.40
Rot. Bonds3

About cis-(1S,2S)-2-(2-ethynylphenyl)-1-methoxycarbonylcyclopropane-1-carboxylic acid

cis-(1S,2S)-2-(2-ethynylphenyl)-1-methoxycarbonylcyclopropane-1-carboxylic acid (PubChem CID 102368841) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is cis-(1S,2S)-2-(2-ethynylphenyl)-1-methoxycarbonylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2S)-2-(2-ethynylphenyl)-1-methoxycarbonylcyclopropane-1-carboxylic acid
PubChem CID102368841
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Namecis-(1S,2S)-2-(2-ethynylphenyl)-1-methoxycarbonylcyclopropane-1-carboxylic acid
SMILESC#Cc1ccccc1[C@@H]1C[C@]1(C(=O)O)C(=O)OC
InChIInChI=1S/C14H12O4/c1-3-9-6-4-5-7-10(9)11-8-14(11,12(15)16)13(17)18-2/h1,4-7,11H,8H2,2H3,(H,15,16)/t11-,14-/m0/s1
InChIKeyOXBWXUQOHGTLPE-FZMZJTMJSA-N
XLogP1.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[2-(2-phenylethynyl)phenyl]cyclopropane-1,1-dicarboxylate
CID 135028383
dimethyl 2-[2-(2-quinolin-3-ylethynyl)phenyl]cyclopropane-1,1-dicarboxylate
CID 135028571
dimethyl 2-naphthalen-1-ylcyclopropane-1,1-dicarboxylate
CID 132540327
dimethyl 2-(2-ethenylphenyl)cyclopropane-1,1-dicarboxylate
CID 135073558
cis-methyl (1S,2S)-2-phenyl-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate
CID 44557657
dimethyl 2-(3-methoxyphenyl)cyclopropane-1,1-dicarboxylate
CID 132540324
dimethyl 10-benzyl-9-oxa-10-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate
CID 135066981
1-O-methyl 1-O'-tri(propan-2-yl)silyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 101387645
methyl 1-(2-methylprop-2-enoyl)-2-phenylcyclopropane-1-carboxylate
CID 102264441
cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate
CID 24752248
cis-methyl (1R,2R)-1-(4-fluorobenzoyl)-2-phenylcyclopropane-1-carboxylate
CID 44557655
diethyl 2-(2-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 12641252

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-(2-ethynylphenyl)-1-methoxycarbonylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2S)-2-(2-ethynylphenyl)-1-methoxycarbonylcyclopropane-1-carboxylic acid (CID 102368841) is cis-(1S,2S)-2-(2-ethynylphenyl)-1-methoxycarbonylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2S)-2-(2-ethynylphenyl)-1-methoxycarbonylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2S)-2-(2-ethynylphenyl)-1-methoxycarbonylcyclopropane-1-carboxylic acid is C#Cc1ccccc1[C@@H]1C[C@]1(C(=O)O)C(=O)OC.
What is the InChIKey of cis-(1S,2S)-2-(2-ethynylphenyl)-1-methoxycarbonylcyclopropane-1-carboxylic acid?
The InChIKey is OXBWXUQOHGTLPE-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H12O4/c1-3-9-6-4-5-7-10(9)11-8-14(11,12(15)16)13(17)18-2/h1,4-7,11H,8H2,2H3,(H,15,16)/t11-,14-/m0/s1.
What are the key properties of cis-(1S,2S)-2-(2-ethynylphenyl)-1-methoxycarbonylcyclopropane-1-carboxylic acid?
cis-(1S,2S)-2-(2-ethynylphenyl)-1-methoxycarbonylcyclopropane-1-carboxylic acid has a molecular weight of 244.25 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-(2-ethynylphenyl)-1-methoxycarbonylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 102368841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).