cis-methyl (1S,2S)-2-(4-cyanophenyl)-1-phenylcyclopropane-1-carboxylate

C18H15NO2 — CID 71511985

IUPACcis-methyl (1S,2S)-2-(4-cyanophenyl)-1-phenylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(c2ccccc2)C[C@H]1c1ccc(C#N)cc1
InChIInChI=1S/C18H15NO2/c1-21-17(20)18(15-5-3-2-4-6-15)11-16(18)14-9-7-13(12-19)8-10-14/h2-10,16H,11H2,1H3/t16-,18+/m0/s1
InChIKeyZHNITBWGLFVBIE-FUHWJXTLSA-N
MW277.32 g/mol
LogP3.16
Rot. Bonds3

About cis-methyl (1S,2S)-2-(4-cyanophenyl)-1-phenylcyclopropane-1-carboxylate

cis-methyl (1S,2S)-2-(4-cyanophenyl)-1-phenylcyclopropane-1-carboxylate (PubChem CID 71511985) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is cis-methyl (1S,2S)-2-(4-cyanophenyl)-1-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2S)-2-(4-cyanophenyl)-1-phenylcyclopropane-1-carboxylate
PubChem CID71511985
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Namecis-methyl (1S,2S)-2-(4-cyanophenyl)-1-phenylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(c2ccccc2)C[C@H]1c1ccc(C#N)cc1
InChIInChI=1S/C18H15NO2/c1-21-17(20)18(15-5-3-2-4-6-15)11-16(18)14-9-7-13(12-19)8-10-14/h2-10,16H,11H2,1H3/t16-,18+/m0/s1
InChIKeyZHNITBWGLFVBIE-FUHWJXTLSA-N
XLogP3.16
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

trans-methyl (1S,2R)-2-(4-tert-butylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 122384881
trans-methyl (1R,2S)-1-(3-bromophenyl)-2-phenylcyclopropane-1-carboxylate
CID 139247056
trans-methyl (1R,2S)-2-phenyl-1-thiophen-3-ylcyclopropane-1-carboxylate
CID 11097247
cis-methyl (1S,2S)-1-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 71512338
trans-methyl (1R,2S)-2-phenyl-1-(4-tributylstannylphenyl)cyclopropane-1-carboxylate
CID 11842872
trans-ethyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 102087442
trans-tert-butyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 139247049
methyl 2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylate
CID 58725238
methyl (2S,5S)-3-benzoyl-2-(4-cyanophenyl)-5-phenyl-1,2-dihydropyrrole-5-carboxylate
CID 71528429
(1,2-diphenylcyclopropanecarbonyl) adamantane-1-carboxylate
CID 134970549
methyl (1S)-2-[(dimethylamino)methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride
CID 45261511
methyl (2R,3R)-3-(4-cyanophenyl)-4-nitro-2-phenyl-1,3-dihydropyrrole-2-carboxylate
CID 135055979

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2S)-2-(4-cyanophenyl)-1-phenylcyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2S)-2-(4-cyanophenyl)-1-phenylcyclopropane-1-carboxylate (CID 71511985) is cis-methyl (1S,2S)-2-(4-cyanophenyl)-1-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2S)-2-(4-cyanophenyl)-1-phenylcyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2S)-2-(4-cyanophenyl)-1-phenylcyclopropane-1-carboxylate is COC(=O)[C@@]1(c2ccccc2)C[C@H]1c1ccc(C#N)cc1.
What is the InChIKey of cis-methyl (1S,2S)-2-(4-cyanophenyl)-1-phenylcyclopropane-1-carboxylate?
The InChIKey is ZHNITBWGLFVBIE-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H15NO2/c1-21-17(20)18(15-5-3-2-4-6-15)11-16(18)14-9-7-13(12-19)8-10-14/h2-10,16H,11H2,1H3/t16-,18+/m0/s1.
What are the key properties of cis-methyl (1S,2S)-2-(4-cyanophenyl)-1-phenylcyclopropane-1-carboxylate?
cis-methyl (1S,2S)-2-(4-cyanophenyl)-1-phenylcyclopropane-1-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2S)-2-(4-cyanophenyl)-1-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 71511985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).