(2,5-dioxopyrrolidin-1-yl) 3-[(4S)-6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]propanoate

C16H12ClF3N2O6 — CID 11281594

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[(4S)-6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]propanoate
SMILESO=C(CC[C@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21)ON1C(=O)CCC1=O
InChIInChI=1S/C16H12ClF3N2O6/c17-8-1-2-10-9(7-8)15(16(18,19)20,27-14(26)21-10)6-5-13(25)28-22-11(23)3-4-12(22)24/h1-2,7H,3-6H2,(H,21,26)/t15-/m0/s1
InChIKeyLRETVHAXTHITFW-HNNXBMFYSA-N
MW420.73 g/mol
LogP3.05
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) 3-[(4S)-6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[(4S)-6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]propanoate (PubChem CID 11281594) has the molecular formula C16H12ClF3N2O6 and a molecular weight of 420.73 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[(4S)-6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[(4S)-6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]propanoate
PubChem CID11281594
Molecular FormulaC16H12ClF3N2O6
Molecular Weight420.73 g/mol
Exact Mass420.03
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[(4S)-6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]propanoate
SMILESO=C(CC[C@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21)ON1C(=O)CCC1=O
InChIInChI=1S/C16H12ClF3N2O6/c17-8-1-2-10-9(7-8)15(16(18,19)20,27-14(26)21-10)6-5-13(25)28-22-11(23)3-4-12(22)24/h1-2,7H,3-6H2,(H,21,26)/t15-/m0/s1
InChIKeyLRETVHAXTHITFW-HNNXBMFYSA-N
XLogP3.05
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.73
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[(4S)-6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[(4S)-6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]propanoate (CID 11281594) is (2,5-dioxopyrrolidin-1-yl) 3-[(4S)-6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[(4S)-6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[(4S)-6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]propanoate is O=C(CC[C@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[(4S)-6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]propanoate?
The InChIKey is LRETVHAXTHITFW-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O6/c17-8-1-2-10-9(7-8)15(16(18,19)20,27-14(26)21-10)6-5-13(25)28-22-11(23)3-4-12(22)24/h1-2,7H,3-6H2,(H,21,26)/t15-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[(4S)-6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[(4S)-6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]propanoate has a molecular weight of 420.73 g/mol, XLogP of 3.05, 4 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-[(4S)-6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]propanoate is sourced from PubChem (CID 11281594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).