[cyano-(3-phenoxyphenyl)methyl] (1S)-3-[(cyclopentyloxyamino)methylidene]-2,2-dimethylcyclopropane-1-carboxylate

C26H28N2O4 — CID 57141917

IUPAC[cyano-(3-phenoxyphenyl)methyl] (1S)-3-[(cyclopentyloxyamino)methylidene]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(=CNOC2CCCC2)[C@H]1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H28N2O4/c1-26(2)22(17-28-32-20-12-6-7-13-20)24(26)25(29)31-23(16-27)18-9-8-14-21(15-18)30-19-10-4-3-5-11-19/h3-5,8-11,14-15,17,20,23-24,28H,6-7,12-13H2,1-2H3/t23?,24-/m0/s1
InChIKeyQWOURCZJULAAPW-CGAIIQECSA-N
MW432.52 g/mol
LogP5.59
Rot. Bonds8

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

[cyano-(3-phenoxyphenyl)methyl] (1S)-3-[(cyclopentyloxyamino)methylidene]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 57141917) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is [cyano-(3-phenoxyphenyl)methyl] (1S)-3-[(cyclopentyloxyamino)methylidene]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[cyano-(3-phenoxyphenyl)methyl] (1S)-3-[(cyclopentyloxyamino)methylidene]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID57141917
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name[cyano-(3-phenoxyphenyl)methyl] (1S)-3-[(cyclopentyloxyamino)methylidene]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(=CNOC2CCCC2)[C@H]1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H28N2O4/c1-26(2)22(17-28-32-20-12-6-7-13-20)24(26)25(29)31-23(16-27)18-9-8-14-21(15-18)30-19-10-4-3-5-11-19/h3-5,8-11,14-15,17,20,23-24,28H,6-7,12-13H2,1-2H3/t23?,24-/m0/s1
InChIKeyQWOURCZJULAAPW-CGAIIQECSA-N
XLogP5.59
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-phenoxyphenyl)methyl (1S)-3-[(cyclopentyloxyamino)methylidene]-2,2-dimethylcyclopropane-1-carboxylate
CID 57010630
[(S)-cyano-(3-phenoxyphenyl)methyl] (1R)-3-cyclobutylidene-2,2-dimethylcyclopropane-1-carboxylate
CID 57055249
3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 102333830
[(S)-cyano-(3-phenoxyphenyl)methyl] 4-(2,2-dichloroethenyl)-1,3-dimethylbicyclo[1.1.0]butane-2-carboxylate
CID 121419013
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
[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12805552
[(R)-cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 70479926
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,3S)-3-(2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 89060339

Frequently Asked Questions

What is the IUPAC name of [cyano-(3-phenoxyphenyl)methyl] (1S)-3-[(cyclopentyloxyamino)methylidene]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of [cyano-(3-phenoxyphenyl)methyl] (1S)-3-[(cyclopentyloxyamino)methylidene]-2,2-dimethylcyclopropane-1-carboxylate (CID 57141917) is [cyano-(3-phenoxyphenyl)methyl] (1S)-3-[(cyclopentyloxyamino)methylidene]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for [cyano-(3-phenoxyphenyl)methyl] (1S)-3-[(cyclopentyloxyamino)methylidene]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for [cyano-(3-phenoxyphenyl)methyl] (1S)-3-[(cyclopentyloxyamino)methylidene]-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(=CNOC2CCCC2)[C@H]1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of [cyano-(3-phenoxyphenyl)methyl] (1S)-3-[(cyclopentyloxyamino)methylidene]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is QWOURCZJULAAPW-CGAIIQECSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-26(2)22(17-28-32-20-12-6-7-13-20)24(26)25(29)31-23(16-27)18-9-8-14-21(15-18)30-19-10-4-3-5-11-19/h3-5,8-11,14-15,17,20,23-24,28H,6-7,12-13H2,1-2H3/t23?,24-/m0/s1.
What are the key properties of [cyano-(3-phenoxyphenyl)methyl] (1S)-3-[(cyclopentyloxyamino)methylidene]-2,2-dimethylcyclopropane-1-carboxylate?
[cyano-(3-phenoxyphenyl)methyl] (1S)-3-[(cyclopentyloxyamino)methylidene]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 432.52 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-(3-phenoxyphenyl)methyl] (1S)-3-[(cyclopentyloxyamino)methylidene]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 57141917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).