(3S,5R)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]-5-methyloxolan-2-one

C17H23FN2O3 — CID 129424006

IUPAC(3S,5R)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@H](Nc2ccc(N3C[C@@H](C)O[C@H](C)C3)c(F)c2)C(=O)O1
InChIInChI=1S/C17H23FN2O3/c1-10-6-15(17(21)23-10)19-13-4-5-16(14(18)7-13)20-8-11(2)22-12(3)9-20/h4-5,7,10-12,15,19H,6,8-9H2,1-3H3/t10-,11-,12-,15+/m1/s1
InChIKeyRRNALEAXKDHPIT-BLTAXRJOSA-N
MW322.38 g/mol
LogP2.56
Rot. Bonds3

About (3S,5R)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]-5-methyloxolan-2-one

(3S,5R)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]-5-methyloxolan-2-one (PubChem CID 129424006) has the molecular formula C17H23FN2O3 and a molecular weight of 322.38 g/mol. Its IUPAC name is (3S,5R)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]-5-methyloxolan-2-one
PubChem CID129424006
Molecular FormulaC17H23FN2O3
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Name(3S,5R)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@H](Nc2ccc(N3C[C@@H](C)O[C@H](C)C3)c(F)c2)C(=O)O1
InChIInChI=1S/C17H23FN2O3/c1-10-6-15(17(21)23-10)19-13-4-5-16(14(18)7-13)20-8-11(2)22-12(3)9-20/h4-5,7,10-12,15,19H,6,8-9H2,1-3H3/t10-,11-,12-,15+/m1/s1
InChIKeyRRNALEAXKDHPIT-BLTAXRJOSA-N
XLogP2.56
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]-5-methyloxolan-2-one?
The IUPAC name of (3S,5R)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]-5-methyloxolan-2-one (CID 129424006) is (3S,5R)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]-5-methyloxolan-2-one.
What is the SMILES notation for (3S,5R)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]-5-methyloxolan-2-one?
The canonical SMILES for (3S,5R)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]-5-methyloxolan-2-one is C[C@@H]1C[C@H](Nc2ccc(N3C[C@@H](C)O[C@H](C)C3)c(F)c2)C(=O)O1.
What is the InChIKey of (3S,5R)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]-5-methyloxolan-2-one?
The InChIKey is RRNALEAXKDHPIT-BLTAXRJOSA-N. The full InChI is InChI=1S/C17H23FN2O3/c1-10-6-15(17(21)23-10)19-13-4-5-16(14(18)7-13)20-8-11(2)22-12(3)9-20/h4-5,7,10-12,15,19H,6,8-9H2,1-3H3/t10-,11-,12-,15+/m1/s1.
What are the key properties of (3S,5R)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]-5-methyloxolan-2-one?
(3S,5R)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]-5-methyloxolan-2-one has a molecular weight of 322.38 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]-5-methyloxolan-2-one is sourced from PubChem (CID 129424006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).