ethyl 5-[(S)-tert-butylsulfinyl]imino-2-cyano-5-(4-fluorophenyl)pentanoate

C18H23FN2O3S — CID 163478193

IUPACethyl 5-[(S)-tert-butylsulfinyl]imino-2-cyano-5-(4-fluorophenyl)pentanoate
SMILESCCOC(=O)C(C#N)CCC(=N[S@@](=O)C(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C18H23FN2O3S/c1-5-24-17(22)14(12-20)8-11-16(21-25(23)18(2,3)4)13-6-9-15(19)10-7-13/h6-7,9-10,14H,5,8,11H2,1-4H3/t14?,25-/m0/s1
InChIKeyCCGFZZIBTLSSLO-CCKNNCGLSA-N
MW366.46 g/mol
LogP3.56
Rot. Bonds7

About ethyl 5-[(S)-tert-butylsulfinyl]imino-2-cyano-5-(4-fluorophenyl)pentanoate

ethyl 5-[(S)-tert-butylsulfinyl]imino-2-cyano-5-(4-fluorophenyl)pentanoate (PubChem CID 163478193) has the molecular formula C18H23FN2O3S and a molecular weight of 366.46 g/mol. Its IUPAC name is ethyl 5-[(S)-tert-butylsulfinyl]imino-2-cyano-5-(4-fluorophenyl)pentanoate.

Molecular Properties

Compound Nameethyl 5-[(S)-tert-butylsulfinyl]imino-2-cyano-5-(4-fluorophenyl)pentanoate
PubChem CID163478193
Molecular FormulaC18H23FN2O3S
Molecular Weight366.46 g/mol
Exact Mass366.14
IUPAC Nameethyl 5-[(S)-tert-butylsulfinyl]imino-2-cyano-5-(4-fluorophenyl)pentanoate
SMILESCCOC(=O)C(C#N)CCC(=N[S@@](=O)C(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C18H23FN2O3S/c1-5-24-17(22)14(12-20)8-11-16(21-25(23)18(2,3)4)13-6-9-15(19)10-7-13/h6-7,9-10,14H,5,8,11H2,1-4H3/t14?,25-/m0/s1
InChIKeyCCGFZZIBTLSSLO-CCKNNCGLSA-N
XLogP3.56
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 161467626
CID 161467626
ethyl 2-cyano-5-(4-fluorophenyl)-5-iminopentanoate
CID 129168904
ethyl (5R)-5-amino-2-cyano-5-(4-fluorophenyl)pentanoate;ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-2-cyano-5-(4-fluorophenyl)pentanoate;dihydrochloride
CID 158353438
ethyl 2-cyano-3-(4-fluorophenyl)-3-oxopropanoate
CID 45156696
ethyl 4-[(E)-N-tert-butylsulfinyl-C-[2-(1-methylcyclopropyl)ethyl]carbonimidoyl]benzoate
CID 58353383
diethyl 2-[(R)-cyano-(4-fluorophenyl)methyl]propanedioate
CID 134942824
diethyl (2R)-2-cyanopentanedioate
CID 51381364
ethyl 4-(C-tert-butyl-N-tert-butylsulfinylcarbonimidoyl)benzoate
CID 76779928
tert-butyl N-[(1E,2S)-1-[(R)-tert-butylsulfinyl]imino-1-(4-fluorophenyl)propan-2-yl]carbamate
CID 134942547
ethyl (4E)-4-(4-fluorophenyl)-4-hydroxyiminobutanoate
CID 87950444
ethyl 2-cyano-4,4-dimethylpentanoate
CID 154241927
ethyl 4-cyano-2-(4-fluorobenzoyl)-3-methylbutanoate
CID 174936390

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(S)-tert-butylsulfinyl]imino-2-cyano-5-(4-fluorophenyl)pentanoate?
The IUPAC name of ethyl 5-[(S)-tert-butylsulfinyl]imino-2-cyano-5-(4-fluorophenyl)pentanoate (CID 163478193) is ethyl 5-[(S)-tert-butylsulfinyl]imino-2-cyano-5-(4-fluorophenyl)pentanoate.
What is the SMILES notation for ethyl 5-[(S)-tert-butylsulfinyl]imino-2-cyano-5-(4-fluorophenyl)pentanoate?
The canonical SMILES for ethyl 5-[(S)-tert-butylsulfinyl]imino-2-cyano-5-(4-fluorophenyl)pentanoate is CCOC(=O)C(C#N)CCC(=N[S@@](=O)C(C)(C)C)c1ccc(F)cc1.
What is the InChIKey of ethyl 5-[(S)-tert-butylsulfinyl]imino-2-cyano-5-(4-fluorophenyl)pentanoate?
The InChIKey is CCGFZZIBTLSSLO-CCKNNCGLSA-N. The full InChI is InChI=1S/C18H23FN2O3S/c1-5-24-17(22)14(12-20)8-11-16(21-25(23)18(2,3)4)13-6-9-15(19)10-7-13/h6-7,9-10,14H,5,8,11H2,1-4H3/t14?,25-/m0/s1.
What are the key properties of ethyl 5-[(S)-tert-butylsulfinyl]imino-2-cyano-5-(4-fluorophenyl)pentanoate?
ethyl 5-[(S)-tert-butylsulfinyl]imino-2-cyano-5-(4-fluorophenyl)pentanoate has a molecular weight of 366.46 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(S)-tert-butylsulfinyl]imino-2-cyano-5-(4-fluorophenyl)pentanoate is sourced from PubChem (CID 163478193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).