[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-fluorobenzoate

C18H25FN2O4 — CID 97024014

IUPAC[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-fluorobenzoate
SMILESC[C@@H]1CN(C(=O)[C@@H](C)OC(=O)c2ccc(N(C)C)c(F)c2)C[C@@H](C)O1
InChIInChI=1S/C18H25FN2O4/c1-11-9-21(10-12(2)24-11)17(22)13(3)25-18(23)14-6-7-16(20(4)5)15(19)8-14/h6-8,11-13H,9-10H2,1-5H3/t11-,12-,13-/m1/s1
InChIKeyYDYPYIMOWSUMNZ-JHJVBQTASA-N
MW352.41 g/mol
LogP2.07
Rot. Bonds4

About [(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-fluorobenzoate

[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-fluorobenzoate (PubChem CID 97024014) has the molecular formula C18H25FN2O4 and a molecular weight of 352.41 g/mol. Its IUPAC name is [(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-fluorobenzoate.

Molecular Properties

Compound Name[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-fluorobenzoate
PubChem CID97024014
Molecular FormulaC18H25FN2O4
Molecular Weight352.41 g/mol
Exact Mass352.18
IUPAC Name[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-fluorobenzoate
SMILESC[C@@H]1CN(C(=O)[C@@H](C)OC(=O)c2ccc(N(C)C)c(F)c2)C[C@@H](C)O1
InChIInChI=1S/C18H25FN2O4/c1-11-9-21(10-12(2)24-11)17(22)13(3)25-18(23)14-6-7-16(20(4)5)15(19)8-14/h6-8,11-13H,9-10H2,1-5H3/t11-,12-,13-/m1/s1
InChIKeyYDYPYIMOWSUMNZ-JHJVBQTASA-N
XLogP2.07
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.07
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-(dimethylamino)-3-fluorobenzoate?
The IUPAC name of [(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-fluorobenzoate (CID 97024014) is [(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-fluorobenzoate.
What is the SMILES notation for [(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-fluorobenzoate?
The canonical SMILES for [(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-fluorobenzoate is C[C@@H]1CN(C(=O)[C@@H](C)OC(=O)c2ccc(N(C)C)c(F)c2)C[C@@H](C)O1.
What is the InChIKey of [(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-fluorobenzoate?
The InChIKey is YDYPYIMOWSUMNZ-JHJVBQTASA-N. The full InChI is InChI=1S/C18H25FN2O4/c1-11-9-21(10-12(2)24-11)17(22)13(3)25-18(23)14-6-7-16(20(4)5)15(19)8-14/h6-8,11-13H,9-10H2,1-5H3/t11-,12-,13-/m1/s1.
What are the key properties of [(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-fluorobenzoate?
[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-fluorobenzoate has a molecular weight of 352.41 g/mol, XLogP of 2.07, 4 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-(dimethylamino)-3-fluorobenzoate is sourced from PubChem (CID 97024014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).