(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-[(2R)-2-methylmorpholin-4-yl]butan-1-one

C16H30N2O3 — CID 124826397

IUPAC(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-[(2R)-2-methylmorpholin-4-yl]butan-1-one
SMILESCC(C)[C@@H](C(=O)N1CCO[C@H](C)C1)N1C[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C16H30N2O3/c1-11(2)15(18-9-13(4)21-14(5)10-18)16(19)17-6-7-20-12(3)8-17/h11-15H,6-10H2,1-5H3/t12-,13-,14-,15+/m1/s1
InChIKeyXCIPGCDUKDMRPF-TUVASFSCSA-N
MW298.43 g/mol
LogP1.37
Rot. Bonds3

About (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-[(2R)-2-methylmorpholin-4-yl]butan-1-one

(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-[(2R)-2-methylmorpholin-4-yl]butan-1-one (PubChem CID 124826397) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-[(2R)-2-methylmorpholin-4-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-[(2R)-2-methylmorpholin-4-yl]butan-1-one
PubChem CID124826397
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-[(2R)-2-methylmorpholin-4-yl]butan-1-one
SMILESCC(C)[C@@H](C(=O)N1CCO[C@H](C)C1)N1C[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C16H30N2O3/c1-11(2)15(18-9-13(4)21-14(5)10-18)16(19)17-6-7-20-12(3)8-17/h11-15H,6-10H2,1-5H3/t12-,13-,14-,15+/m1/s1
InChIKeyXCIPGCDUKDMRPF-TUVASFSCSA-N
XLogP1.37
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-[(2R)-2-methylmorpholin-4-yl]butan-1-one?
The IUPAC name of (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-[(2R)-2-methylmorpholin-4-yl]butan-1-one (CID 124826397) is (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-[(2R)-2-methylmorpholin-4-yl]butan-1-one.
What is the SMILES notation for (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-[(2R)-2-methylmorpholin-4-yl]butan-1-one?
The canonical SMILES for (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-[(2R)-2-methylmorpholin-4-yl]butan-1-one is CC(C)[C@@H](C(=O)N1CCO[C@H](C)C1)N1C[C@@H](C)O[C@H](C)C1.
What is the InChIKey of (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-[(2R)-2-methylmorpholin-4-yl]butan-1-one?
The InChIKey is XCIPGCDUKDMRPF-TUVASFSCSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-11(2)15(18-9-13(4)21-14(5)10-18)16(19)17-6-7-20-12(3)8-17/h11-15H,6-10H2,1-5H3/t12-,13-,14-,15+/m1/s1.
What are the key properties of (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-[(2R)-2-methylmorpholin-4-yl]butan-1-one?
(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-[(2R)-2-methylmorpholin-4-yl]butan-1-one has a molecular weight of 298.43 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-[(2R)-2-methylmorpholin-4-yl]butan-1-one is sourced from PubChem (CID 124826397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).