(2R,6S)-2,6-dimethyl-4-[3,3,3-trideuterio-2-[[3-(2-methylbutan-2-yl)phenyl]methyl]propyl]morpholine

C21H35NO — CID 162641436

IUPAC(2R,6S)-2,6-dimethyl-4-[3,3,3-trideuterio-2-[[3-(2-methylbutan-2-yl)phenyl]methyl]propyl]morpholine
SMILES[2H]C([2H])([2H])C(Cc1cccc(C(C)(C)CC)c1)CN1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C21H35NO/c1-7-21(5,6)20-10-8-9-19(12-20)11-16(2)13-22-14-17(3)23-18(4)15-22/h8-10,12,16-18H,7,11,13-15H2,1-6H3/t16?,17-,18+/i2D3
InChIKeyGRIBGNAQPXRQMB-LSSUNRDSSA-N
MW320.54 g/mol
LogP4.66
Rot. Bonds7

About (2R,6S)-2,6-dimethyl-4-[3,3,3-trideuterio-2-[[3-(2-methylbutan-2-yl)phenyl]methyl]propyl]morpholine

(2R,6S)-2,6-dimethyl-4-[3,3,3-trideuterio-2-[[3-(2-methylbutan-2-yl)phenyl]methyl]propyl]morpholine (PubChem CID 162641436) has the molecular formula C21H35NO and a molecular weight of 320.54 g/mol. Its IUPAC name is (2R,6S)-2,6-dimethyl-4-[3,3,3-trideuterio-2-[[3-(2-methylbutan-2-yl)phenyl]methyl]propyl]morpholine.

Molecular Properties

Compound Name(2R,6S)-2,6-dimethyl-4-[3,3,3-trideuterio-2-[[3-(2-methylbutan-2-yl)phenyl]methyl]propyl]morpholine
PubChem CID162641436
Molecular FormulaC21H35NO
Molecular Weight320.54 g/mol
Exact Mass320.29
IUPAC Name(2R,6S)-2,6-dimethyl-4-[3,3,3-trideuterio-2-[[3-(2-methylbutan-2-yl)phenyl]methyl]propyl]morpholine
SMILES[2H]C([2H])([2H])C(Cc1cccc(C(C)(C)CC)c1)CN1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C21H35NO/c1-7-21(5,6)20-10-8-9-19(12-20)11-16(2)13-22-14-17(3)23-18(4)15-22/h8-10,12,16-18H,7,11,13-15H2,1-6H3/t16?,17-,18+/i2D3
InChIKeyGRIBGNAQPXRQMB-LSSUNRDSSA-N
XLogP4.66
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.54
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2,6-dimethyl-4-[3,3,3-trideuterio-2-[[3-(2-methylbutan-2-yl)phenyl]methyl]propyl]morpholine?
The IUPAC name of (2R,6S)-2,6-dimethyl-4-[3,3,3-trideuterio-2-[[3-(2-methylbutan-2-yl)phenyl]methyl]propyl]morpholine (CID 162641436) is (2R,6S)-2,6-dimethyl-4-[3,3,3-trideuterio-2-[[3-(2-methylbutan-2-yl)phenyl]methyl]propyl]morpholine.
What is the SMILES notation for (2R,6S)-2,6-dimethyl-4-[3,3,3-trideuterio-2-[[3-(2-methylbutan-2-yl)phenyl]methyl]propyl]morpholine?
The canonical SMILES for (2R,6S)-2,6-dimethyl-4-[3,3,3-trideuterio-2-[[3-(2-methylbutan-2-yl)phenyl]methyl]propyl]morpholine is [2H]C([2H])([2H])C(Cc1cccc(C(C)(C)CC)c1)CN1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of (2R,6S)-2,6-dimethyl-4-[3,3,3-trideuterio-2-[[3-(2-methylbutan-2-yl)phenyl]methyl]propyl]morpholine?
The InChIKey is GRIBGNAQPXRQMB-LSSUNRDSSA-N. The full InChI is InChI=1S/C21H35NO/c1-7-21(5,6)20-10-8-9-19(12-20)11-16(2)13-22-14-17(3)23-18(4)15-22/h8-10,12,16-18H,7,11,13-15H2,1-6H3/t16?,17-,18+/i2D3.
What are the key properties of (2R,6S)-2,6-dimethyl-4-[3,3,3-trideuterio-2-[[3-(2-methylbutan-2-yl)phenyl]methyl]propyl]morpholine?
(2R,6S)-2,6-dimethyl-4-[3,3,3-trideuterio-2-[[3-(2-methylbutan-2-yl)phenyl]methyl]propyl]morpholine has a molecular weight of 320.54 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2,6-dimethyl-4-[3,3,3-trideuterio-2-[[3-(2-methylbutan-2-yl)phenyl]methyl]propyl]morpholine is sourced from PubChem (CID 162641436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).