methyl 2-[4-(2-amino-4-fluorobenzoyl)morpholin-2-yl]acetate

C14H17FN2O4 — CID 115534996

IUPACmethyl 2-[4-(2-amino-4-fluorobenzoyl)morpholin-2-yl]acetate
SMILESCOC(=O)CC1CN(C(=O)c2ccc(F)cc2N)CCO1
InChIInChI=1S/C14H17FN2O4/c1-20-13(18)7-10-8-17(4-5-21-10)14(19)11-3-2-9(15)6-12(11)16/h2-3,6,10H,4-5,7-8,16H2,1H3
InChIKeyVROWFDVHWMIIEX-UHFFFAOYSA-N
MW296.30 g/mol
LogP0.81
Rot. Bonds3

About methyl 2-[4-(2-amino-4-fluorobenzoyl)morpholin-2-yl]acetate

methyl 2-[4-(2-amino-4-fluorobenzoyl)morpholin-2-yl]acetate (PubChem CID 115534996) has the molecular formula C14H17FN2O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is methyl 2-[4-(2-amino-4-fluorobenzoyl)morpholin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2-amino-4-fluorobenzoyl)morpholin-2-yl]acetate
PubChem CID115534996
Molecular FormulaC14H17FN2O4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Namemethyl 2-[4-(2-amino-4-fluorobenzoyl)morpholin-2-yl]acetate
SMILESCOC(=O)CC1CN(C(=O)c2ccc(F)cc2N)CCO1
InChIInChI=1S/C14H17FN2O4/c1-20-13(18)7-10-8-17(4-5-21-10)14(19)11-3-2-9(15)6-12(11)16/h2-3,6,10H,4-5,7-8,16H2,1H3
InChIKeyVROWFDVHWMIIEX-UHFFFAOYSA-N
XLogP0.81
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-amino-4-fluorobenzoyl)morpholin-2-yl]acetate?
The IUPAC name of methyl 2-[4-(2-amino-4-fluorobenzoyl)morpholin-2-yl]acetate (CID 115534996) is methyl 2-[4-(2-amino-4-fluorobenzoyl)morpholin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-(2-amino-4-fluorobenzoyl)morpholin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-(2-amino-4-fluorobenzoyl)morpholin-2-yl]acetate is COC(=O)CC1CN(C(=O)c2ccc(F)cc2N)CCO1.
What is the InChIKey of methyl 2-[4-(2-amino-4-fluorobenzoyl)morpholin-2-yl]acetate?
The InChIKey is VROWFDVHWMIIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4/c1-20-13(18)7-10-8-17(4-5-21-10)14(19)11-3-2-9(15)6-12(11)16/h2-3,6,10H,4-5,7-8,16H2,1H3.
What are the key properties of methyl 2-[4-(2-amino-4-fluorobenzoyl)morpholin-2-yl]acetate?
methyl 2-[4-(2-amino-4-fluorobenzoyl)morpholin-2-yl]acetate has a molecular weight of 296.30 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-amino-4-fluorobenzoyl)morpholin-2-yl]acetate is sourced from PubChem (CID 115534996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).