(4-tert-butyl-3-fluoro-5-methylphenyl) morpholine-4-carboxylate

C16H22FNO3 — CID 170256949

IUPAC(4-tert-butyl-3-fluoro-5-methylphenyl) morpholine-4-carboxylate
SMILESCc1cc(OC(=O)N2CCOCC2)cc(F)c1C(C)(C)C
InChIInChI=1S/C16H22FNO3/c1-11-9-12(10-13(17)14(11)16(2,3)4)21-15(19)18-5-7-20-8-6-18/h9-10H,5-8H2,1-4H3
InChIKeyMBCYKYJLKBGZDF-UHFFFAOYSA-N
MW295.35 g/mol
LogP3.26
Rot. Bonds1

About (4-tert-butyl-3-fluoro-5-methylphenyl) morpholine-4-carboxylate

(4-tert-butyl-3-fluoro-5-methylphenyl) morpholine-4-carboxylate (PubChem CID 170256949) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is (4-tert-butyl-3-fluoro-5-methylphenyl) morpholine-4-carboxylate.

Molecular Properties

Compound Name(4-tert-butyl-3-fluoro-5-methylphenyl) morpholine-4-carboxylate
PubChem CID170256949
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Name(4-tert-butyl-3-fluoro-5-methylphenyl) morpholine-4-carboxylate
SMILESCc1cc(OC(=O)N2CCOCC2)cc(F)c1C(C)(C)C
InChIInChI=1S/C16H22FNO3/c1-11-9-12(10-13(17)14(11)16(2,3)4)21-15(19)18-5-7-20-8-6-18/h9-10H,5-8H2,1-4H3
InChIKeyMBCYKYJLKBGZDF-UHFFFAOYSA-N
XLogP3.26
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-3-fluoro-5-methylphenyl) morpholine-4-carboxylate?
The IUPAC name of (4-tert-butyl-3-fluoro-5-methylphenyl) morpholine-4-carboxylate (CID 170256949) is (4-tert-butyl-3-fluoro-5-methylphenyl) morpholine-4-carboxylate.
What is the SMILES notation for (4-tert-butyl-3-fluoro-5-methylphenyl) morpholine-4-carboxylate?
The canonical SMILES for (4-tert-butyl-3-fluoro-5-methylphenyl) morpholine-4-carboxylate is Cc1cc(OC(=O)N2CCOCC2)cc(F)c1C(C)(C)C.
What is the InChIKey of (4-tert-butyl-3-fluoro-5-methylphenyl) morpholine-4-carboxylate?
The InChIKey is MBCYKYJLKBGZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-11-9-12(10-13(17)14(11)16(2,3)4)21-15(19)18-5-7-20-8-6-18/h9-10H,5-8H2,1-4H3.
What are the key properties of (4-tert-butyl-3-fluoro-5-methylphenyl) morpholine-4-carboxylate?
(4-tert-butyl-3-fluoro-5-methylphenyl) morpholine-4-carboxylate has a molecular weight of 295.35 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-3-fluoro-5-methylphenyl) morpholine-4-carboxylate is sourced from PubChem (CID 170256949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).