(2,5-dioxopyrrolidin-1-yl) 3-(4-fluorophenyl)-3-(prop-2-enoxycarbonylamino)propanoate

C17H17FN2O6 — CID 167311571

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-(4-fluorophenyl)-3-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)NC(CC(=O)ON1C(=O)CCC1=O)c1ccc(F)cc1
InChIInChI=1S/C17H17FN2O6/c1-2-9-25-17(24)19-13(11-3-5-12(18)6-4-11)10-16(23)26-20-14(21)7-8-15(20)22/h2-6,13H,1,7-10H2,(H,19,24)
InChIKeyBEYHNQXSATYPBB-UHFFFAOYSA-N
MW364.33 g/mol
LogP1.78
Rot. Bonds7

About (2,5-dioxopyrrolidin-1-yl) 3-(4-fluorophenyl)-3-(prop-2-enoxycarbonylamino)propanoate

(2,5-dioxopyrrolidin-1-yl) 3-(4-fluorophenyl)-3-(prop-2-enoxycarbonylamino)propanoate (PubChem CID 167311571) has the molecular formula C17H17FN2O6 and a molecular weight of 364.33 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-(4-fluorophenyl)-3-(prop-2-enoxycarbonylamino)propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-(4-fluorophenyl)-3-(prop-2-enoxycarbonylamino)propanoate
PubChem CID167311571
Molecular FormulaC17H17FN2O6
Molecular Weight364.33 g/mol
Exact Mass364.11
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-(4-fluorophenyl)-3-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)NC(CC(=O)ON1C(=O)CCC1=O)c1ccc(F)cc1
InChIInChI=1S/C17H17FN2O6/c1-2-9-25-17(24)19-13(11-3-5-12(18)6-4-11)10-16(23)26-20-14(21)7-8-15(20)22/h2-6,13H,1,7-10H2,(H,19,24)
InChIKeyBEYHNQXSATYPBB-UHFFFAOYSA-N
XLogP1.78
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 3-(4-chlorophenyl)-3-(prop-2-enoxycarbonylamino)propanoate
CID 167311565
(2,5-dioxopyrrolidin-1-yl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate
CID 23002661
1-O-benzyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(prop-2-enoxycarbonylamino)pentanedioate
CID 167311522
(2,5-dioxopyrrolidin-1-yl) (2R)-2-(phenylmethoxycarbonylamino)-3-(prop-2-enoxycarbonylamino)propanoate
CID 167311537
(2,5-dioxopyrrolidin-1-yl) (2S)-2-(phenylmethoxycarbonylamino)-3-(prop-2-enoxycarbonylamino)propanoate
CID 167311535
methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118046253
3-(4-fluoro-3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid
CID 52953006
(3S)-3-naphthalen-2-yl-3-(prop-2-enoxycarbonylamino)propanoic acid
CID 167739374
bis(2,5-dioxopyrrolidin-1-yl) 2-acetamidobutanedioate
CID 147117897
(2,5-dioxopyrrolidin-1-yl) hept-6-enoate
CID 118510926
(3R)-3-(carbamoylamino)-3-(4-fluorophenyl)propanoic acid
CID 135070527
1-[1-(4-fluorophenyl)ethenoxy]pyrrolidine-2,5-dione
CID 89431263

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-(4-fluorophenyl)-3-(prop-2-enoxycarbonylamino)propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-(4-fluorophenyl)-3-(prop-2-enoxycarbonylamino)propanoate (CID 167311571) is (2,5-dioxopyrrolidin-1-yl) 3-(4-fluorophenyl)-3-(prop-2-enoxycarbonylamino)propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-(4-fluorophenyl)-3-(prop-2-enoxycarbonylamino)propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-(4-fluorophenyl)-3-(prop-2-enoxycarbonylamino)propanoate is C=CCOC(=O)NC(CC(=O)ON1C(=O)CCC1=O)c1ccc(F)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-(4-fluorophenyl)-3-(prop-2-enoxycarbonylamino)propanoate?
The InChIKey is BEYHNQXSATYPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O6/c1-2-9-25-17(24)19-13(11-3-5-12(18)6-4-11)10-16(23)26-20-14(21)7-8-15(20)22/h2-6,13H,1,7-10H2,(H,19,24).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-(4-fluorophenyl)-3-(prop-2-enoxycarbonylamino)propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-(4-fluorophenyl)-3-(prop-2-enoxycarbonylamino)propanoate has a molecular weight of 364.33 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-(4-fluorophenyl)-3-(prop-2-enoxycarbonylamino)propanoate is sourced from PubChem (CID 167311571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).