ethyl (2S)-5-[2-[2-(2,3-difluorophenyl)ethyl]hydrazinyl]-2-propylpentanoate

C18H28F2N2O2 — CID 90433961

IUPACethyl (2S)-5-[2-[2-(2,3-difluorophenyl)ethyl]hydrazinyl]-2-propylpentanoate
SMILESCCC[C@@H](CCCNNCCc1cccc(F)c1F)C(=O)OCC
InChIInChI=1S/C18H28F2N2O2/c1-3-7-15(18(23)24-4-2)9-6-12-21-22-13-11-14-8-5-10-16(19)17(14)20/h5,8,10,15,21-22H,3-4,6-7,9,11-13H2,1-2H3/t15-/m0/s1
InChIKeyGGDRWEDPEUKHHM-HNNXBMFYSA-N
MW342.43 g/mol
LogP3.36
Rot. Bonds12

About ethyl (2S)-5-[2-[2-(2,3-difluorophenyl)ethyl]hydrazinyl]-2-propylpentanoate

ethyl (2S)-5-[2-[2-(2,3-difluorophenyl)ethyl]hydrazinyl]-2-propylpentanoate (PubChem CID 90433961) has the molecular formula C18H28F2N2O2 and a molecular weight of 342.43 g/mol. Its IUPAC name is ethyl (2S)-5-[2-[2-(2,3-difluorophenyl)ethyl]hydrazinyl]-2-propylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-5-[2-[2-(2,3-difluorophenyl)ethyl]hydrazinyl]-2-propylpentanoate
PubChem CID90433961
Molecular FormulaC18H28F2N2O2
Molecular Weight342.43 g/mol
Exact Mass342.21
IUPAC Nameethyl (2S)-5-[2-[2-(2,3-difluorophenyl)ethyl]hydrazinyl]-2-propylpentanoate
SMILESCCC[C@@H](CCCNNCCc1cccc(F)c1F)C(=O)OCC
InChIInChI=1S/C18H28F2N2O2/c1-3-7-15(18(23)24-4-2)9-6-12-21-22-13-11-14-8-5-10-16(19)17(14)20/h5,8,10,15,21-22H,3-4,6-7,9,11-13H2,1-2H3/t15-/m0/s1
InChIKeyGGDRWEDPEUKHHM-HNNXBMFYSA-N
XLogP3.36
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,3-difluorophenyl)ethylamino]pentanoic acid
CID 69141762
ethyl 4-[(2,3-difluorophenyl)methylamino]butanoate
CID 60720227
(2R)-4-(2,3-difluorophenyl)butan-2-amine
CID 93318671
diethyl 2-(2,3-difluorophenyl)propanedioate
CID 63990453
ethyl 2-[2-(2-aminoethyl)-6-fluorophenoxy]pentanoate
CID 115957916
ethyl 2,3-difluorobenzoate
CID 2761174
(2S)-2-[2-(2,3-difluorophenyl)ethylamino]-N-(5-phenyl-1H-pyrazol-3-yl)pentanamide
CID 11429435
methyl 2-(aminomethyl)-3-(2,3-difluorophenyl)propanoate
CID 63669742
(2R)-2-[[2-(2,3-difluorophenyl)acetyl]amino]pentanoic acid
CID 107563589
1,2-difluoro-3-(2-propylhexyl)benzene
CID 134378783
1-(2,3-difluorophenyl)pentan-2-amine
CID 62601447
3-(2,3-difluorophenyl)propan-1-ol
CID 53434260

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-5-[2-[2-(2,3-difluorophenyl)ethyl]hydrazinyl]-2-propylpentanoate?
The IUPAC name of ethyl (2S)-5-[2-[2-(2,3-difluorophenyl)ethyl]hydrazinyl]-2-propylpentanoate (CID 90433961) is ethyl (2S)-5-[2-[2-(2,3-difluorophenyl)ethyl]hydrazinyl]-2-propylpentanoate.
What is the SMILES notation for ethyl (2S)-5-[2-[2-(2,3-difluorophenyl)ethyl]hydrazinyl]-2-propylpentanoate?
The canonical SMILES for ethyl (2S)-5-[2-[2-(2,3-difluorophenyl)ethyl]hydrazinyl]-2-propylpentanoate is CCC[C@@H](CCCNNCCc1cccc(F)c1F)C(=O)OCC.
What is the InChIKey of ethyl (2S)-5-[2-[2-(2,3-difluorophenyl)ethyl]hydrazinyl]-2-propylpentanoate?
The InChIKey is GGDRWEDPEUKHHM-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28F2N2O2/c1-3-7-15(18(23)24-4-2)9-6-12-21-22-13-11-14-8-5-10-16(19)17(14)20/h5,8,10,15,21-22H,3-4,6-7,9,11-13H2,1-2H3/t15-/m0/s1.
What are the key properties of ethyl (2S)-5-[2-[2-(2,3-difluorophenyl)ethyl]hydrazinyl]-2-propylpentanoate?
ethyl (2S)-5-[2-[2-(2,3-difluorophenyl)ethyl]hydrazinyl]-2-propylpentanoate has a molecular weight of 342.43 g/mol, XLogP of 3.36, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-5-[2-[2-(2,3-difluorophenyl)ethyl]hydrazinyl]-2-propylpentanoate is sourced from PubChem (CID 90433961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).