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

C18H22BrF2NO4 — CID 175272780

IUPACtert-butyl 2-[3-(4-bromo-2,6-difluorophenyl)-3-oxopropyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(CCC(=O)c2c(F)cc(Br)cc2F)C1
InChIInChI=1S/C18H22BrF2NO4/c1-18(2,3)26-17(24)22-6-7-25-12(10-22)4-5-15(23)16-13(20)8-11(19)9-14(16)21/h8-9,12H,4-7,10H2,1-3H3
InChIKeyVXGVDTLRCITJIG-UHFFFAOYSA-N
MW434.28 g/mol
LogP4.33
Rot. Bonds4

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

tert-butyl 2-[3-(4-bromo-2,6-difluorophenyl)-3-oxopropyl]morpholine-4-carboxylate (PubChem CID 175272780) has the molecular formula C18H22BrF2NO4 and a molecular weight of 434.28 g/mol. Its IUPAC name is tert-butyl 2-[3-(4-bromo-2,6-difluorophenyl)-3-oxopropyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-(4-bromo-2,6-difluorophenyl)-3-oxopropyl]morpholine-4-carboxylate
PubChem CID175272780
Molecular FormulaC18H22BrF2NO4
Molecular Weight434.28 g/mol
Exact Mass433.07
IUPAC Nametert-butyl 2-[3-(4-bromo-2,6-difluorophenyl)-3-oxopropyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(CCC(=O)c2c(F)cc(Br)cc2F)C1
InChIInChI=1S/C18H22BrF2NO4/c1-18(2,3)26-17(24)22-6-7-25-12(10-22)4-5-15(23)16-13(20)8-11(19)9-14(16)21/h8-9,12H,4-7,10H2,1-3H3
InChIKeyVXGVDTLRCITJIG-UHFFFAOYSA-N
XLogP4.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.28
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(4-bromo-2,6-difluorophenyl)-3-oxopropyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[3-(4-bromo-2,6-difluorophenyl)-3-oxopropyl]morpholine-4-carboxylate (CID 175272780) is tert-butyl 2-[3-(4-bromo-2,6-difluorophenyl)-3-oxopropyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-(4-bromo-2,6-difluorophenyl)-3-oxopropyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[3-(4-bromo-2,6-difluorophenyl)-3-oxopropyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC(CCC(=O)c2c(F)cc(Br)cc2F)C1.
What is the InChIKey of tert-butyl 2-[3-(4-bromo-2,6-difluorophenyl)-3-oxopropyl]morpholine-4-carboxylate?
The InChIKey is VXGVDTLRCITJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrF2NO4/c1-18(2,3)26-17(24)22-6-7-25-12(10-22)4-5-15(23)16-13(20)8-11(19)9-14(16)21/h8-9,12H,4-7,10H2,1-3H3.
What are the key properties of tert-butyl 2-[3-(4-bromo-2,6-difluorophenyl)-3-oxopropyl]morpholine-4-carboxylate?
tert-butyl 2-[3-(4-bromo-2,6-difluorophenyl)-3-oxopropyl]morpholine-4-carboxylate has a molecular weight of 434.28 g/mol, XLogP of 4.33, 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-2,6-difluorophenyl)-3-oxopropyl]morpholine-4-carboxylate is sourced from PubChem (CID 175272780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).