1-[(3R,5S)-3,5-dimethylmorpholin-4-yl]propan-1-one

C9H17NO2 — CID 118219644

IUPAC1-[(3R,5S)-3,5-dimethylmorpholin-4-yl]propan-1-one
SMILESCCC(=O)N1[C@H](C)COC[C@@H]1C
InChIInChI=1S/C9H17NO2/c1-4-9(11)10-7(2)5-12-6-8(10)3/h7-8H,4-6H2,1-3H3/t7-,8+
InChIKeyIHSHFLSTGDWNCN-OCAPTIKFSA-N
MW171.24 g/mol
LogP1.03
Rot. Bonds1

About 1-[(3R,5S)-3,5-dimethylmorpholin-4-yl]propan-1-one

1-[(3R,5S)-3,5-dimethylmorpholin-4-yl]propan-1-one (PubChem CID 118219644) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 1-[(3R,5S)-3,5-dimethylmorpholin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R,5S)-3,5-dimethylmorpholin-4-yl]propan-1-one
PubChem CID118219644
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name1-[(3R,5S)-3,5-dimethylmorpholin-4-yl]propan-1-one
SMILESCCC(=O)N1[C@H](C)COC[C@@H]1C
InChIInChI=1S/C9H17NO2/c1-4-9(11)10-7(2)5-12-6-8(10)3/h7-8H,4-6H2,1-3H3/t7-,8+
InChIKeyIHSHFLSTGDWNCN-OCAPTIKFSA-N
XLogP1.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-3,5-dimethylmorpholin-4-yl]propan-1-one?
The IUPAC name of 1-[(3R,5S)-3,5-dimethylmorpholin-4-yl]propan-1-one (CID 118219644) is 1-[(3R,5S)-3,5-dimethylmorpholin-4-yl]propan-1-one.
What is the SMILES notation for 1-[(3R,5S)-3,5-dimethylmorpholin-4-yl]propan-1-one?
The canonical SMILES for 1-[(3R,5S)-3,5-dimethylmorpholin-4-yl]propan-1-one is CCC(=O)N1[C@H](C)COC[C@@H]1C.
What is the InChIKey of 1-[(3R,5S)-3,5-dimethylmorpholin-4-yl]propan-1-one?
The InChIKey is IHSHFLSTGDWNCN-OCAPTIKFSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-9(11)10-7(2)5-12-6-8(10)3/h7-8H,4-6H2,1-3H3/t7-,8+.
What are the key properties of 1-[(3R,5S)-3,5-dimethylmorpholin-4-yl]propan-1-one?
1-[(3R,5S)-3,5-dimethylmorpholin-4-yl]propan-1-one has a molecular weight of 171.24 g/mol, XLogP of 1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-3,5-dimethylmorpholin-4-yl]propan-1-one is sourced from PubChem (CID 118219644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).