ethyl (2S)-2-cyano-3-[2-[4-(difluoromethoxy)phenyl]ethylimino]propanoate

C15H16F2N2O3 — CID 8821687

IUPACethyl (2S)-2-cyano-3-[2-[4-(difluoromethoxy)phenyl]ethylimino]propanoate
SMILESCCOC(=O)[C@H](C#N)/C=N/CCc1ccc(OC(F)F)cc1
InChIInChI=1S/C15H16F2N2O3/c1-2-21-14(20)12(9-18)10-19-8-7-11-3-5-13(6-4-11)22-15(16)17/h3-6,10,12,15H,2,7-8H2,1H3/b19-10+/t12-/m1/s1
InChIKeyAEQWRGRQKFJDOY-AINDZBIGSA-N
MW310.30 g/mol
LogP2.60
Rot. Bonds8

About ethyl (2S)-2-cyano-3-[2-[4-(difluoromethoxy)phenyl]ethylimino]propanoate

ethyl (2S)-2-cyano-3-[2-[4-(difluoromethoxy)phenyl]ethylimino]propanoate (PubChem CID 8821687) has the molecular formula C15H16F2N2O3 and a molecular weight of 310.30 g/mol. Its IUPAC name is ethyl (2S)-2-cyano-3-[2-[4-(difluoromethoxy)phenyl]ethylimino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-cyano-3-[2-[4-(difluoromethoxy)phenyl]ethylimino]propanoate
PubChem CID8821687
Molecular FormulaC15H16F2N2O3
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Nameethyl (2S)-2-cyano-3-[2-[4-(difluoromethoxy)phenyl]ethylimino]propanoate
SMILESCCOC(=O)[C@H](C#N)/C=N/CCc1ccc(OC(F)F)cc1
InChIInChI=1S/C15H16F2N2O3/c1-2-21-14(20)12(9-18)10-19-8-7-11-3-5-13(6-4-11)22-15(16)17/h3-6,10,12,15H,2,7-8H2,1H3/b19-10+/t12-/m1/s1
InChIKeyAEQWRGRQKFJDOY-AINDZBIGSA-N
XLogP2.60
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-O-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 9015453
1-(difluoromethoxy)-4-[2-(4-ethoxyphenyl)ethyl]benzene
CID 19436101
ethyl (2S)-2-cyano-3-[(S)-cyano(phenyl)methyl]iminopropanoate
CID 8811927
ethyl 4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(methylamino)butanoate
CID 60786071
ethyl (3R)-3-amino-3-[4-(difluoromethoxy)phenyl]-2-fluoropropanoate;hydrochloride
CID 171241697
ethyl N-[3-[2-[4-(difluoromethoxy)phenyl]ethylamino]-3-oxopropyl]carbamate
CID 46446447
N-(1-aminopropan-2-yl)-3-[4-(difluoromethoxy)phenyl]-N-methylpropanamide
CID 119584021
3-[4-(difluoromethoxy)phenyl]-N-[(4-ethylphenyl)methyl]-N-methylpropanamide
CID 78848081
ethyl 2-(4-propylphenoxy)butanoate
CID 64662863
2-[4-(difluoromethoxy)phenyl]ethanol;ethane
CID 142357995
butyl 2-[4-(difluoromethoxy)phenyl]acetate
CID 113221190
ethyl 2-cyano-3-(2-methoxyphenyl)iminopropanoate
CID 91899555

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-cyano-3-[2-[4-(difluoromethoxy)phenyl]ethylimino]propanoate?
The IUPAC name of ethyl (2S)-2-cyano-3-[2-[4-(difluoromethoxy)phenyl]ethylimino]propanoate (CID 8821687) is ethyl (2S)-2-cyano-3-[2-[4-(difluoromethoxy)phenyl]ethylimino]propanoate.
What is the SMILES notation for ethyl (2S)-2-cyano-3-[2-[4-(difluoromethoxy)phenyl]ethylimino]propanoate?
The canonical SMILES for ethyl (2S)-2-cyano-3-[2-[4-(difluoromethoxy)phenyl]ethylimino]propanoate is CCOC(=O)[C@H](C#N)/C=N/CCc1ccc(OC(F)F)cc1.
What is the InChIKey of ethyl (2S)-2-cyano-3-[2-[4-(difluoromethoxy)phenyl]ethylimino]propanoate?
The InChIKey is AEQWRGRQKFJDOY-AINDZBIGSA-N. The full InChI is InChI=1S/C15H16F2N2O3/c1-2-21-14(20)12(9-18)10-19-8-7-11-3-5-13(6-4-11)22-15(16)17/h3-6,10,12,15H,2,7-8H2,1H3/b19-10+/t12-/m1/s1.
What are the key properties of ethyl (2S)-2-cyano-3-[2-[4-(difluoromethoxy)phenyl]ethylimino]propanoate?
ethyl (2S)-2-cyano-3-[2-[4-(difluoromethoxy)phenyl]ethylimino]propanoate has a molecular weight of 310.30 g/mol, XLogP of 2.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-cyano-3-[2-[4-(difluoromethoxy)phenyl]ethylimino]propanoate is sourced from PubChem (CID 8821687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).