[(S)-cyano-(3-phenoxyphenyl)methyl] (1R)-3-cyclobutylidene-2,2-dimethylcyclopropane-1-carboxylate

C24H23NO3 — CID 57055249

IUPAC[(S)-cyano-(3-phenoxyphenyl)methyl] (1R)-3-cyclobutylidene-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(=C2CCC2)[C@@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C24H23NO3/c1-24(2)21(16-8-6-9-16)22(24)23(26)28-20(15-25)17-10-7-13-19(14-17)27-18-11-4-3-5-12-18/h3-5,7,10-14,20,22H,6,8-9H2,1-2H3/t20-,22-/m1/s1
InChIKeyPSJCCVDXCILQLP-IFMALSPDSA-N
MW373.45 g/mol
LogP5.72
Rot. Bonds5

About [(S)-cyano-(3-phenoxyphenyl)methyl] (1R)-3-cyclobutylidene-2,2-dimethylcyclopropane-1-carboxylate

[(S)-cyano-(3-phenoxyphenyl)methyl] (1R)-3-cyclobutylidene-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 57055249) has the molecular formula C24H23NO3 and a molecular weight of 373.45 g/mol. Its IUPAC name is [(S)-cyano-(3-phenoxyphenyl)methyl] (1R)-3-cyclobutylidene-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[(S)-cyano-(3-phenoxyphenyl)methyl] (1R)-3-cyclobutylidene-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID57055249
Molecular FormulaC24H23NO3
Molecular Weight373.45 g/mol
Exact Mass373.17
IUPAC Name[(S)-cyano-(3-phenoxyphenyl)methyl] (1R)-3-cyclobutylidene-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(=C2CCC2)[C@@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C24H23NO3/c1-24(2)21(16-8-6-9-16)22(24)23(26)28-20(15-25)17-10-7-13-19(14-17)27-18-11-4-3-5-12-18/h3-5,7,10-14,20,22H,6,8-9H2,1-2H3/t20-,22-/m1/s1
InChIKeyPSJCCVDXCILQLP-IFMALSPDSA-N
XLogP5.72
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.45
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 102333830
[cyano-(3-phenoxyphenyl)methyl] (1S)-3-[(cyclopentyloxyamino)methylidene]-2,2-dimethylcyclopropane-1-carboxylate
CID 57141917
[(S)-cyano-(3-phenoxyphenyl)methyl] 4-(2,2-dichloroethenyl)-1,3-dimethylbicyclo[1.1.0]butane-2-carboxylate
CID 121419013
[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12805552
trans-[(R)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 57258683
[cyano-(3-phenoxyphenyl)methyl] 2,2,3-trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylate
CID 12953348
trans-[(R)-cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 3086172
trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 121362511
[(R)-cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 70479926
cis-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropane-1-carboxylate
CID 87601636
trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 140550025
trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-2,2-dimethyl-3-[(1S)-1,2,2,2-tetrabromoethyl]cyclopropane-1-carboxylate
CID 124596611

Frequently Asked Questions

What is the IUPAC name of [(S)-cyano-(3-phenoxyphenyl)methyl] (1R)-3-cyclobutylidene-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of [(S)-cyano-(3-phenoxyphenyl)methyl] (1R)-3-cyclobutylidene-2,2-dimethylcyclopropane-1-carboxylate (CID 57055249) is [(S)-cyano-(3-phenoxyphenyl)methyl] (1R)-3-cyclobutylidene-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for [(S)-cyano-(3-phenoxyphenyl)methyl] (1R)-3-cyclobutylidene-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for [(S)-cyano-(3-phenoxyphenyl)methyl] (1R)-3-cyclobutylidene-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(=C2CCC2)[C@@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of [(S)-cyano-(3-phenoxyphenyl)methyl] (1R)-3-cyclobutylidene-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is PSJCCVDXCILQLP-IFMALSPDSA-N. The full InChI is InChI=1S/C24H23NO3/c1-24(2)21(16-8-6-9-16)22(24)23(26)28-20(15-25)17-10-7-13-19(14-17)27-18-11-4-3-5-12-18/h3-5,7,10-14,20,22H,6,8-9H2,1-2H3/t20-,22-/m1/s1.
What are the key properties of [(S)-cyano-(3-phenoxyphenyl)methyl] (1R)-3-cyclobutylidene-2,2-dimethylcyclopropane-1-carboxylate?
[(S)-cyano-(3-phenoxyphenyl)methyl] (1R)-3-cyclobutylidene-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-cyano-(3-phenoxyphenyl)methyl] (1R)-3-cyclobutylidene-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 57055249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).