(Z)-2-amino-7-(1,3-dioxoisoindol-2-yl)-3-fluorohept-3-enoic acid;hydrochloride

C15H16ClFN2O4 — CID 162258829

IUPAC(Z)-2-amino-7-(1,3-dioxoisoindol-2-yl)-3-fluorohept-3-enoic acid;hydrochloride
SMILESCl.NC(C(=O)O)/C(F)=C/CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H15FN2O4.ClH/c16-11(12(17)15(21)22)7-3-4-8-18-13(19)9-5-1-2-6-10(9)14(18)20;/h1-2,5-7,12H,3-4,8,17H2,(H,21,22);1H/b11-7-;
InChIKeyONEZIUADJBQLDL-AJULUCINSA-N
MW342.75 g/mol
LogP1.75
Rot. Bonds6

About (Z)-2-amino-7-(1,3-dioxoisoindol-2-yl)-3-fluorohept-3-enoic acid;hydrochloride

(Z)-2-amino-7-(1,3-dioxoisoindol-2-yl)-3-fluorohept-3-enoic acid;hydrochloride (PubChem CID 162258829) has the molecular formula C15H16ClFN2O4 and a molecular weight of 342.75 g/mol. Its IUPAC name is (Z)-2-amino-7-(1,3-dioxoisoindol-2-yl)-3-fluorohept-3-enoic acid;hydrochloride.

Molecular Properties

Compound Name(Z)-2-amino-7-(1,3-dioxoisoindol-2-yl)-3-fluorohept-3-enoic acid;hydrochloride
PubChem CID162258829
Molecular FormulaC15H16ClFN2O4
Molecular Weight342.75 g/mol
Exact Mass342.08
IUPAC Name(Z)-2-amino-7-(1,3-dioxoisoindol-2-yl)-3-fluorohept-3-enoic acid;hydrochloride
SMILESCl.NC(C(=O)O)/C(F)=C/CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H15FN2O4.ClH/c16-11(12(17)15(21)22)7-3-4-8-18-13(19)9-5-1-2-6-10(9)14(18)20;/h1-2,5-7,12H,3-4,8,17H2,(H,21,22);1H/b11-7-;
InChIKeyONEZIUADJBQLDL-AJULUCINSA-N
XLogP1.75
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.75
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-amino-7-(1,3-dioxoisoindol-2-yl)-3,4-difluorohept-3-enoic acid
CID 59075840
2-[6-(1,3-dioxoisoindol-2-yl)hexylidene]propanedioic acid
CID 57182197
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 86775352
(2S)-5-(1,3-dioxoisoindol-2-yl)-2-hydroxypentanoic acid
CID 22795885
(Z)-4-(1,3-dioxoisoindol-2-yl)-2-fluorobut-2-enoic acid
CID 121008646
2-fluoroprop-2-enoic acid;2-propylisoindole-1,3-dione
CID 142092331
(Z,2S)-7-(1,3-dioxoisoindol-2-yl)-4-fluoro-2-(methylamino)hept-3-enoic acid
CID 59075845
4-(1,3-dioxoisoindol-2-yl)butanal;ethane
CID 145335589
5-(1,3-dioxoisoindol-2-yl)pentanehydrazide
CID 63572994
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
2-[22-(1,3-dioxoisoindol-2-yl)docosa-10,12-dienyl]isoindole-1,3-dione
CID 142691970

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-7-(1,3-dioxoisoindol-2-yl)-3-fluorohept-3-enoic acid;hydrochloride?
The IUPAC name of (Z)-2-amino-7-(1,3-dioxoisoindol-2-yl)-3-fluorohept-3-enoic acid;hydrochloride (CID 162258829) is (Z)-2-amino-7-(1,3-dioxoisoindol-2-yl)-3-fluorohept-3-enoic acid;hydrochloride.
What is the SMILES notation for (Z)-2-amino-7-(1,3-dioxoisoindol-2-yl)-3-fluorohept-3-enoic acid;hydrochloride?
The canonical SMILES for (Z)-2-amino-7-(1,3-dioxoisoindol-2-yl)-3-fluorohept-3-enoic acid;hydrochloride is Cl.NC(C(=O)O)/C(F)=C/CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (Z)-2-amino-7-(1,3-dioxoisoindol-2-yl)-3-fluorohept-3-enoic acid;hydrochloride?
The InChIKey is ONEZIUADJBQLDL-AJULUCINSA-N. The full InChI is InChI=1S/C15H15FN2O4.ClH/c16-11(12(17)15(21)22)7-3-4-8-18-13(19)9-5-1-2-6-10(9)14(18)20;/h1-2,5-7,12H,3-4,8,17H2,(H,21,22);1H/b11-7-;.
What are the key properties of (Z)-2-amino-7-(1,3-dioxoisoindol-2-yl)-3-fluorohept-3-enoic acid;hydrochloride?
(Z)-2-amino-7-(1,3-dioxoisoindol-2-yl)-3-fluorohept-3-enoic acid;hydrochloride has a molecular weight of 342.75 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-7-(1,3-dioxoisoindol-2-yl)-3-fluorohept-3-enoic acid;hydrochloride is sourced from PubChem (CID 162258829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).