cis-methyl (1S,2S)-2-ethynyl-2-methylcyclopropane-1-carboxylate

C8H10O2 — CID 12696061

IUPACcis-methyl (1S,2S)-2-ethynyl-2-methylcyclopropane-1-carboxylate
SMILESC#C[C@@]1(C)C[C@@H]1C(=O)OC
InChIInChI=1S/C8H10O2/c1-4-8(2)5-6(8)7(9)10-3/h1,6H,5H2,2-3H3/t6-,8+/m1/s1
InChIKeyFAOKPQOMVGDRCQ-SVRRBLITSA-N
MW138.17 g/mol
LogP0.82
Rot. Bonds1

About cis-methyl (1S,2S)-2-ethynyl-2-methylcyclopropane-1-carboxylate

cis-methyl (1S,2S)-2-ethynyl-2-methylcyclopropane-1-carboxylate (PubChem CID 12696061) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is cis-methyl (1S,2S)-2-ethynyl-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2S)-2-ethynyl-2-methylcyclopropane-1-carboxylate
PubChem CID12696061
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Namecis-methyl (1S,2S)-2-ethynyl-2-methylcyclopropane-1-carboxylate
SMILESC#C[C@@]1(C)C[C@@H]1C(=O)OC
InChIInChI=1S/C8H10O2/c1-4-8(2)5-6(8)7(9)10-3/h1,6H,5H2,2-3H3/t6-,8+/m1/s1
InChIKeyFAOKPQOMVGDRCQ-SVRRBLITSA-N
XLogP0.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methoxycarbonylspiro[2.2]pentane-5-carboxylic acid
CID 82598117
dimethyl 1-methylcyclopropane-1,2-dicarboxylate
CID 574541
trans-methyl (1S,2R)-2-ethyl-2-methylcyclopropane-1-carboxylate
CID 129452445
cis-dimethyl (3S,4S)-3-ethynyl-4-methoxy-3-methylcyclopentane-1,1-dicarboxylate
CID 102262890
trans-methyl (1S,2S)-2-ethenyl-2-methylcyclopropane-1-carboxylate
CID 10909650
cis-methyl (1R,2S)-2-(1-fluoroethenyl)-2-methylcyclopropane-1-carboxylate
CID 11435080
methyl 2-methyl-2-trimethylsilyloxycyclopropane-1-carboxylate
CID 12951415
cis-methyl (1S,2S)-2-fluoro-2-(1-methylcyclopropyl)cyclopropane-1-carboxylate
CID 11298222
trans-dimethyl (1S,2S)-1-(bromomethyl)cyclopropane-1,2-dicarboxylate
CID 131844843
methyl 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate
CID 3367709
methyl spiro[2.6]nonane-2-carboxylate
CID 144510342
methyl (1S,2R,4R)-1,4-dimethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 130969152

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2S)-2-ethynyl-2-methylcyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2S)-2-ethynyl-2-methylcyclopropane-1-carboxylate (CID 12696061) is cis-methyl (1S,2S)-2-ethynyl-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2S)-2-ethynyl-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2S)-2-ethynyl-2-methylcyclopropane-1-carboxylate is C#C[C@@]1(C)C[C@@H]1C(=O)OC.
What is the InChIKey of cis-methyl (1S,2S)-2-ethynyl-2-methylcyclopropane-1-carboxylate?
The InChIKey is FAOKPQOMVGDRCQ-SVRRBLITSA-N. The full InChI is InChI=1S/C8H10O2/c1-4-8(2)5-6(8)7(9)10-3/h1,6H,5H2,2-3H3/t6-,8+/m1/s1.
What are the key properties of cis-methyl (1S,2S)-2-ethynyl-2-methylcyclopropane-1-carboxylate?
cis-methyl (1S,2S)-2-ethynyl-2-methylcyclopropane-1-carboxylate has a molecular weight of 138.17 g/mol, XLogP of 0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2S)-2-ethynyl-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 12696061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).