[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl] (2R)-2-cyano-2-(3-phenoxyphenyl)acetate

C24H25NO3 — CID 124581490

IUPAC[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl] (2R)-2-cyano-2-(3-phenoxyphenyl)acetate
SMILESCC(C)=C[C@@H]1[C@H](OC(=O)[C@@H](C#N)c2cccc(Oc3ccccc3)c2)C1(C)C
InChIInChI=1S/C24H25NO3/c1-16(2)13-21-22(24(21,3)4)28-23(26)20(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3/t20-,21+,22-/m0/s1
InChIKeyBJDFGSWVNNJRSS-BDTNDASRSA-N
MW375.47 g/mol
LogP5.62
Rot. Bonds6

About [(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl] (2R)-2-cyano-2-(3-phenoxyphenyl)acetate

[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl] (2R)-2-cyano-2-(3-phenoxyphenyl)acetate (PubChem CID 124581490) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is [(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl] (2R)-2-cyano-2-(3-phenoxyphenyl)acetate.

Molecular Properties

Compound Name[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl] (2R)-2-cyano-2-(3-phenoxyphenyl)acetate
PubChem CID124581490
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl] (2R)-2-cyano-2-(3-phenoxyphenyl)acetate
SMILESCC(C)=C[C@@H]1[C@H](OC(=O)[C@@H](C#N)c2cccc(Oc3ccccc3)c2)C1(C)C
InChIInChI=1S/C24H25NO3/c1-16(2)13-21-22(24(21,3)4)28-23(26)20(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3/t20-,21+,22-/m0/s1
InChIKeyBJDFGSWVNNJRSS-BDTNDASRSA-N
XLogP5.62
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl] (2R)-2-cyano-2-(3-phenoxyphenyl)acetate with MolForge

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Related Compounds

[(R)-cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 70479926
[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12805552
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
trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 123886222
2-[(1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile
CID 54370027
3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 102333830
[cyano-(3-phenoxyphenyl)methyl] 1-methyl-4-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]bicyclo[1.1.0]butane-2-carboxylate
CID 170046001
2-[3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile
CID 6442892
2-[(1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile
CID 57240953
trans-[(R)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 57258683
cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-2,2-dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carboxylate
CID 12783454

Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl] (2R)-2-cyano-2-(3-phenoxyphenyl)acetate?
The IUPAC name of [(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl] (2R)-2-cyano-2-(3-phenoxyphenyl)acetate (CID 124581490) is [(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl] (2R)-2-cyano-2-(3-phenoxyphenyl)acetate.
What is the SMILES notation for [(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl] (2R)-2-cyano-2-(3-phenoxyphenyl)acetate?
The canonical SMILES for [(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl] (2R)-2-cyano-2-(3-phenoxyphenyl)acetate is CC(C)=C[C@@H]1[C@H](OC(=O)[C@@H](C#N)c2cccc(Oc3ccccc3)c2)C1(C)C.
What is the InChIKey of [(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl] (2R)-2-cyano-2-(3-phenoxyphenyl)acetate?
The InChIKey is BJDFGSWVNNJRSS-BDTNDASRSA-N. The full InChI is InChI=1S/C24H25NO3/c1-16(2)13-21-22(24(21,3)4)28-23(26)20(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3/t20-,21+,22-/m0/s1.
What are the key properties of [(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl] (2R)-2-cyano-2-(3-phenoxyphenyl)acetate?
[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl] (2R)-2-cyano-2-(3-phenoxyphenyl)acetate has a molecular weight of 375.47 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl] (2R)-2-cyano-2-(3-phenoxyphenyl)acetate is sourced from PubChem (CID 124581490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).