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

C12H11NO2 — CID 132565923

IUPACtrans-methyl (1S,2S)-2-(4-cyanophenyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C12H11NO2/c1-15-12(14)11-6-10(11)9-4-2-8(7-13)3-5-9/h2-5,10-11H,6H2,1H3/t10-,11+/m1/s1
InChIKeyNPLYTILPVTWHSA-MNOVXSKESA-N
MW201.22 g/mol
LogP1.83
Rot. Bonds2

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

trans-methyl (1S,2S)-2-(4-cyanophenyl)cyclopropane-1-carboxylate (PubChem CID 132565923) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is trans-methyl (1S,2S)-2-(4-cyanophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-2-(4-cyanophenyl)cyclopropane-1-carboxylate
PubChem CID132565923
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Nametrans-methyl (1S,2S)-2-(4-cyanophenyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C12H11NO2/c1-15-12(14)11-6-10(11)9-4-2-8(7-13)3-5-9/h2-5,10-11H,6H2,1H3/t10-,11+/m1/s1
InChIKeyNPLYTILPVTWHSA-MNOVXSKESA-N
XLogP1.83
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

trans-methyl (1S,2S)-2-(4-ethynylphenyl)cyclopropane-1-carboxylate
CID 124564799
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 (3S,4R)-1-[(4-cyanophenyl)methyl]-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate
CID 127265994
methyl 2-[4-(2-chloroacetyl)phenyl]cyclopropane-1-carboxylate
CID 141133244
cis-methyl (1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylate
CID 125470953
methyl (2R,3S)-3-(4-cyanophenyl)oxirane-2-carboxylate
CID 42544346

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2S)-2-(4-cyanophenyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-2-(4-cyanophenyl)cyclopropane-1-carboxylate (CID 132565923) is trans-methyl (1S,2S)-2-(4-cyanophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-2-(4-cyanophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-2-(4-cyanophenyl)cyclopropane-1-carboxylate is COC(=O)[C@H]1C[C@@H]1c1ccc(C#N)cc1.
What is the InChIKey of trans-methyl (1S,2S)-2-(4-cyanophenyl)cyclopropane-1-carboxylate?
The InChIKey is NPLYTILPVTWHSA-MNOVXSKESA-N. The full InChI is InChI=1S/C12H11NO2/c1-15-12(14)11-6-10(11)9-4-2-8(7-13)3-5-9/h2-5,10-11H,6H2,1H3/t10-,11+/m1/s1.
What are the key properties of trans-methyl (1S,2S)-2-(4-cyanophenyl)cyclopropane-1-carboxylate?
trans-methyl (1S,2S)-2-(4-cyanophenyl)cyclopropane-1-carboxylate has a molecular weight of 201.22 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-2-(4-cyanophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 132565923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).