[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 4-bromo-2,5-dimethylfuran-3-carboxylate

C16H22BrNO5 — CID 97001576

IUPAC[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 4-bromo-2,5-dimethylfuran-3-carboxylate
SMILESCc1oc(C)c(C(=O)O[C@H](C)C(=O)N2C[C@@H](C)O[C@H](C)C2)c1Br
InChIInChI=1S/C16H22BrNO5/c1-8-6-18(7-9(2)21-8)15(19)12(5)23-16(20)13-10(3)22-11(4)14(13)17/h8-9,12H,6-7H2,1-5H3/t8-,9-,12-/m1/s1
InChIKeyZAGCLOIJYNRPCE-KBVBSXBZSA-N
MW388.26 g/mol
LogP2.84
Rot. Bonds3

About [(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 4-bromo-2,5-dimethylfuran-3-carboxylate

[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 4-bromo-2,5-dimethylfuran-3-carboxylate (PubChem CID 97001576) has the molecular formula C16H22BrNO5 and a molecular weight of 388.26 g/mol. Its IUPAC name is [(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 4-bromo-2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 4-bromo-2,5-dimethylfuran-3-carboxylate
PubChem CID97001576
Molecular FormulaC16H22BrNO5
Molecular Weight388.26 g/mol
Exact Mass387.07
IUPAC Name[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 4-bromo-2,5-dimethylfuran-3-carboxylate
SMILESCc1oc(C)c(C(=O)O[C@H](C)C(=O)N2C[C@@H](C)O[C@H](C)C2)c1Br
InChIInChI=1S/C16H22BrNO5/c1-8-6-18(7-9(2)21-8)15(19)12(5)23-16(20)13-10(3)22-11(4)14(13)17/h8-9,12H,6-7H2,1-5H3/t8-,9-,12-/m1/s1
InChIKeyZAGCLOIJYNRPCE-KBVBSXBZSA-N
XLogP2.84
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 4-bromo-2,5-dimethylfuran-3-carboxylate?
The IUPAC name of [(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 4-bromo-2,5-dimethylfuran-3-carboxylate (CID 97001576) is [(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 4-bromo-2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for [(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 4-bromo-2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for [(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 4-bromo-2,5-dimethylfuran-3-carboxylate is Cc1oc(C)c(C(=O)O[C@H](C)C(=O)N2C[C@@H](C)O[C@H](C)C2)c1Br.
What is the InChIKey of [(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 4-bromo-2,5-dimethylfuran-3-carboxylate?
The InChIKey is ZAGCLOIJYNRPCE-KBVBSXBZSA-N. The full InChI is InChI=1S/C16H22BrNO5/c1-8-6-18(7-9(2)21-8)15(19)12(5)23-16(20)13-10(3)22-11(4)14(13)17/h8-9,12H,6-7H2,1-5H3/t8-,9-,12-/m1/s1.
What are the key properties of [(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 4-bromo-2,5-dimethylfuran-3-carboxylate?
[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 4-bromo-2,5-dimethylfuran-3-carboxylate has a molecular weight of 388.26 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 4-bromo-2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 97001576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).