tert-butyl 2-[3-(4-bromo-2,3,6-trifluorophenyl)-3-oxopropyl]morpholine-4-carboxylate

C18H21BrF3NO4 — CID 175294155

IUPACtert-butyl 2-[3-(4-bromo-2,3,6-trifluorophenyl)-3-oxopropyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(CCC(=O)c2c(F)cc(Br)c(F)c2F)C1
InChIInChI=1S/C18H21BrF3NO4/c1-18(2,3)27-17(25)23-6-7-26-10(9-23)4-5-13(24)14-12(20)8-11(19)15(21)16(14)22/h8,10H,4-7,9H2,1-3H3
InChIKeySWDZULZPFCEXBS-UHFFFAOYSA-N
MW452.27 g/mol
LogP4.47
Rot. Bonds4

About tert-butyl 2-[3-(4-bromo-2,3,6-trifluorophenyl)-3-oxopropyl]morpholine-4-carboxylate

tert-butyl 2-[3-(4-bromo-2,3,6-trifluorophenyl)-3-oxopropyl]morpholine-4-carboxylate (PubChem CID 175294155) has the molecular formula C18H21BrF3NO4 and a molecular weight of 452.27 g/mol. Its IUPAC name is tert-butyl 2-[3-(4-bromo-2,3,6-trifluorophenyl)-3-oxopropyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-(4-bromo-2,3,6-trifluorophenyl)-3-oxopropyl]morpholine-4-carboxylate
PubChem CID175294155
Molecular FormulaC18H21BrF3NO4
Molecular Weight452.27 g/mol
Exact Mass451.06
IUPAC Nametert-butyl 2-[3-(4-bromo-2,3,6-trifluorophenyl)-3-oxopropyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(CCC(=O)c2c(F)cc(Br)c(F)c2F)C1
InChIInChI=1S/C18H21BrF3NO4/c1-18(2,3)27-17(25)23-6-7-26-10(9-23)4-5-13(24)14-12(20)8-11(19)15(21)16(14)22/h8,10H,4-7,9H2,1-3H3
InChIKeySWDZULZPFCEXBS-UHFFFAOYSA-N
XLogP4.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.27
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(4-bromo-2,3,6-trifluorophenyl)-3-oxopropyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[3-(4-bromo-2,3,6-trifluorophenyl)-3-oxopropyl]morpholine-4-carboxylate (CID 175294155) is tert-butyl 2-[3-(4-bromo-2,3,6-trifluorophenyl)-3-oxopropyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-(4-bromo-2,3,6-trifluorophenyl)-3-oxopropyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[3-(4-bromo-2,3,6-trifluorophenyl)-3-oxopropyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC(CCC(=O)c2c(F)cc(Br)c(F)c2F)C1.
What is the InChIKey of tert-butyl 2-[3-(4-bromo-2,3,6-trifluorophenyl)-3-oxopropyl]morpholine-4-carboxylate?
The InChIKey is SWDZULZPFCEXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrF3NO4/c1-18(2,3)27-17(25)23-6-7-26-10(9-23)4-5-13(24)14-12(20)8-11(19)15(21)16(14)22/h8,10H,4-7,9H2,1-3H3.
What are the key properties of tert-butyl 2-[3-(4-bromo-2,3,6-trifluorophenyl)-3-oxopropyl]morpholine-4-carboxylate?
tert-butyl 2-[3-(4-bromo-2,3,6-trifluorophenyl)-3-oxopropyl]morpholine-4-carboxylate has a molecular weight of 452.27 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(4-bromo-2,3,6-trifluorophenyl)-3-oxopropyl]morpholine-4-carboxylate is sourced from PubChem (CID 175294155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).