ethyl 3-(4-fluoroanilino)-2-methyloxolane-3-carboxylate

C14H18FNO3 — CID 82719419

IUPACethyl 3-(4-fluoroanilino)-2-methyloxolane-3-carboxylate
SMILESCCOC(=O)C1(Nc2ccc(F)cc2)CCOC1C
InChIInChI=1S/C14H18FNO3/c1-3-18-13(17)14(8-9-19-10(14)2)16-12-6-4-11(15)5-7-12/h4-7,10,16H,3,8-9H2,1-2H3
InChIKeySUGGNVGAKGYYCS-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.35
Rot. Bonds4

About ethyl 3-(4-fluoroanilino)-2-methyloxolane-3-carboxylate

ethyl 3-(4-fluoroanilino)-2-methyloxolane-3-carboxylate (PubChem CID 82719419) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is ethyl 3-(4-fluoroanilino)-2-methyloxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluoroanilino)-2-methyloxolane-3-carboxylate
PubChem CID82719419
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Nameethyl 3-(4-fluoroanilino)-2-methyloxolane-3-carboxylate
SMILESCCOC(=O)C1(Nc2ccc(F)cc2)CCOC1C
InChIInChI=1S/C14H18FNO3/c1-3-18-13(17)14(8-9-19-10(14)2)16-12-6-4-11(15)5-7-12/h4-7,10,16H,3,8-9H2,1-2H3
InChIKeySUGGNVGAKGYYCS-UHFFFAOYSA-N
XLogP2.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluoroanilino)-2-methyloxolane-3-carboxylate?
The IUPAC name of ethyl 3-(4-fluoroanilino)-2-methyloxolane-3-carboxylate (CID 82719419) is ethyl 3-(4-fluoroanilino)-2-methyloxolane-3-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluoroanilino)-2-methyloxolane-3-carboxylate?
The canonical SMILES for ethyl 3-(4-fluoroanilino)-2-methyloxolane-3-carboxylate is CCOC(=O)C1(Nc2ccc(F)cc2)CCOC1C.
What is the InChIKey of ethyl 3-(4-fluoroanilino)-2-methyloxolane-3-carboxylate?
The InChIKey is SUGGNVGAKGYYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-3-18-13(17)14(8-9-19-10(14)2)16-12-6-4-11(15)5-7-12/h4-7,10,16H,3,8-9H2,1-2H3.
What are the key properties of ethyl 3-(4-fluoroanilino)-2-methyloxolane-3-carboxylate?
ethyl 3-(4-fluoroanilino)-2-methyloxolane-3-carboxylate has a molecular weight of 267.30 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluoroanilino)-2-methyloxolane-3-carboxylate is sourced from PubChem (CID 82719419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).