ethyl 2-[4-(3-fluorophenyl)-2,2-dimethyloxan-4-yl]-2-(methylamino)acetate

C18H26FNO3 — CID 123321072

IUPACethyl 2-[4-(3-fluorophenyl)-2,2-dimethyloxan-4-yl]-2-(methylamino)acetate
SMILESCCOC(=O)C(NC)C1(c2cccc(F)c2)CCOC(C)(C)C1
InChIInChI=1S/C18H26FNO3/c1-5-22-16(21)15(20-4)18(9-10-23-17(2,3)12-18)13-7-6-8-14(19)11-13/h6-8,11,15,20H,5,9-10,12H2,1-4H3
InChIKeyJYSQTRLZNHMOIR-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.80
Rot. Bonds5

About ethyl 2-[4-(3-fluorophenyl)-2,2-dimethyloxan-4-yl]-2-(methylamino)acetate

ethyl 2-[4-(3-fluorophenyl)-2,2-dimethyloxan-4-yl]-2-(methylamino)acetate (PubChem CID 123321072) has the molecular formula C18H26FNO3 and a molecular weight of 323.41 g/mol. Its IUPAC name is ethyl 2-[4-(3-fluorophenyl)-2,2-dimethyloxan-4-yl]-2-(methylamino)acetate.

Molecular Properties

Compound Nameethyl 2-[4-(3-fluorophenyl)-2,2-dimethyloxan-4-yl]-2-(methylamino)acetate
PubChem CID123321072
Molecular FormulaC18H26FNO3
Molecular Weight323.41 g/mol
Exact Mass323.19
IUPAC Nameethyl 2-[4-(3-fluorophenyl)-2,2-dimethyloxan-4-yl]-2-(methylamino)acetate
SMILESCCOC(=O)C(NC)C1(c2cccc(F)c2)CCOC(C)(C)C1
InChIInChI=1S/C18H26FNO3/c1-5-22-16(21)15(20-4)18(9-10-23-17(2,3)12-18)13-7-6-8-14(19)11-13/h6-8,11,15,20H,5,9-10,12H2,1-4H3
InChIKeyJYSQTRLZNHMOIR-UHFFFAOYSA-N
XLogP2.80
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-fluorophenyl)-2,2-dimethyloxan-4-yl]-2-(methylamino)acetate?
The IUPAC name of ethyl 2-[4-(3-fluorophenyl)-2,2-dimethyloxan-4-yl]-2-(methylamino)acetate (CID 123321072) is ethyl 2-[4-(3-fluorophenyl)-2,2-dimethyloxan-4-yl]-2-(methylamino)acetate.
What is the SMILES notation for ethyl 2-[4-(3-fluorophenyl)-2,2-dimethyloxan-4-yl]-2-(methylamino)acetate?
The canonical SMILES for ethyl 2-[4-(3-fluorophenyl)-2,2-dimethyloxan-4-yl]-2-(methylamino)acetate is CCOC(=O)C(NC)C1(c2cccc(F)c2)CCOC(C)(C)C1.
What is the InChIKey of ethyl 2-[4-(3-fluorophenyl)-2,2-dimethyloxan-4-yl]-2-(methylamino)acetate?
The InChIKey is JYSQTRLZNHMOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FNO3/c1-5-22-16(21)15(20-4)18(9-10-23-17(2,3)12-18)13-7-6-8-14(19)11-13/h6-8,11,15,20H,5,9-10,12H2,1-4H3.
What are the key properties of ethyl 2-[4-(3-fluorophenyl)-2,2-dimethyloxan-4-yl]-2-(methylamino)acetate?
ethyl 2-[4-(3-fluorophenyl)-2,2-dimethyloxan-4-yl]-2-(methylamino)acetate has a molecular weight of 323.41 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-fluorophenyl)-2,2-dimethyloxan-4-yl]-2-(methylamino)acetate is sourced from PubChem (CID 123321072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).