trans-methyl (1S,2S)-2-(4-ethynylphenyl)cyclopropane-1-carboxylate

C13H12O2 — CID 124564799

IUPACtrans-methyl (1S,2S)-2-(4-ethynylphenyl)cyclopropane-1-carboxylate
SMILESC#Cc1ccc([C@H]2C[C@@H]2C(=O)OC)cc1
InChIInChI=1S/C13H12O2/c1-3-9-4-6-10(7-5-9)11-8-12(11)13(14)15-2/h1,4-7,11-12H,8H2,2H3/t11-,12+/m1/s1
InChIKeyAZQAYVKBWQEJJC-NEPJUHHUSA-N
MW200.24 g/mol
LogP1.94
Rot. Bonds2

About trans-methyl (1S,2S)-2-(4-ethynylphenyl)cyclopropane-1-carboxylate

trans-methyl (1S,2S)-2-(4-ethynylphenyl)cyclopropane-1-carboxylate (PubChem CID 124564799) has the molecular formula C13H12O2 and a molecular weight of 200.24 g/mol. Its IUPAC name is trans-methyl (1S,2S)-2-(4-ethynylphenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-2-(4-ethynylphenyl)cyclopropane-1-carboxylate
PubChem CID124564799
Molecular FormulaC13H12O2
Molecular Weight200.24 g/mol
Exact Mass200.08
IUPAC Nametrans-methyl (1S,2S)-2-(4-ethynylphenyl)cyclopropane-1-carboxylate
SMILESC#Cc1ccc([C@H]2C[C@@H]2C(=O)OC)cc1
InChIInChI=1S/C13H12O2/c1-3-9-4-6-10(7-5-9)11-8-12(11)13(14)15-2/h1,4-7,11-12H,8H2,2H3/t11-,12+/m1/s1
InChIKeyAZQAYVKBWQEJJC-NEPJUHHUSA-N
XLogP1.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.94
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

trans-methyl (1S,2S)-2-(4-cyanophenyl)cyclopropane-1-carboxylate
CID 132565923
trans-methyl (1S,2S)-2-(4-aminophenyl)cyclopropane-1-carboxylate
CID 124585525
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
methyl 2-[4-(methylamino)phenyl]cyclopropane-1-carboxylate
CID 59369268
methyl 2-[4-(bromomethoxy)phenyl]cyclopropane-1-carboxylate
CID 172729107
trans-methyl (1S,2S)-2-[4-(dimethoxymethyl)phenyl]cyclopropane-1-carboxylate
CID 72544165
methyl 2-(4-chlorosulfanylphenyl)cyclopropane-1-carboxylate
CID 156652998
methyl 2-(4-chlorosulfonylphenyl)cyclopropane-1-carboxylate
CID 87712134
methyl 2-[4-(2-chloroacetyl)phenyl]cyclopropane-1-carboxylate
CID 141133244
cis-methyl (1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylate
CID 125470953
dimethyl (1R,4S,5R,7R)-5-hydroxy-7-(4-methoxyphenyl)cycloheptane-1,4-dicarboxylate
CID 10616838
methyl 2-(3,5-dichlorophenyl)cyclopropane-1-carboxylate
CID 174888993

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2S)-2-(4-ethynylphenyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-2-(4-ethynylphenyl)cyclopropane-1-carboxylate (CID 124564799) is trans-methyl (1S,2S)-2-(4-ethynylphenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-2-(4-ethynylphenyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-2-(4-ethynylphenyl)cyclopropane-1-carboxylate is C#Cc1ccc([C@H]2C[C@@H]2C(=O)OC)cc1.
What is the InChIKey of trans-methyl (1S,2S)-2-(4-ethynylphenyl)cyclopropane-1-carboxylate?
The InChIKey is AZQAYVKBWQEJJC-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H12O2/c1-3-9-4-6-10(7-5-9)11-8-12(11)13(14)15-2/h1,4-7,11-12H,8H2,2H3/t11-,12+/m1/s1.
What are the key properties of trans-methyl (1S,2S)-2-(4-ethynylphenyl)cyclopropane-1-carboxylate?
trans-methyl (1S,2S)-2-(4-ethynylphenyl)cyclopropane-1-carboxylate has a molecular weight of 200.24 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-2-(4-ethynylphenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 124564799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).