2-[(2R,6S)-2-butyl-6-propan-2-ylmorpholine-4-carbonyl]-6-methylpyran-4-one

C18H27NO4 — CID 155915124

IUPAC2-[(2R,6S)-2-butyl-6-propan-2-ylmorpholine-4-carbonyl]-6-methylpyran-4-one
SMILESCCCC[C@@H]1CN(C(=O)c2cc(=O)cc(C)o2)C[C@H](C(C)C)O1
InChIInChI=1S/C18H27NO4/c1-5-6-7-15-10-19(11-17(23-15)12(2)3)18(21)16-9-14(20)8-13(4)22-16/h8-9,12,15,17H,5-7,10-11H2,1-4H3/t15-,17-/m1/s1
InChIKeyMRXAMYQYRYJGMY-NVXWUHKLSA-N
MW321.42 g/mol
LogP3.00
Rot. Bonds5

About 2-[(2R,6S)-2-butyl-6-propan-2-ylmorpholine-4-carbonyl]-6-methylpyran-4-one

2-[(2R,6S)-2-butyl-6-propan-2-ylmorpholine-4-carbonyl]-6-methylpyran-4-one (PubChem CID 155915124) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-[(2R,6S)-2-butyl-6-propan-2-ylmorpholine-4-carbonyl]-6-methylpyran-4-one.

Molecular Properties

Compound Name2-[(2R,6S)-2-butyl-6-propan-2-ylmorpholine-4-carbonyl]-6-methylpyran-4-one
PubChem CID155915124
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name2-[(2R,6S)-2-butyl-6-propan-2-ylmorpholine-4-carbonyl]-6-methylpyran-4-one
SMILESCCCC[C@@H]1CN(C(=O)c2cc(=O)cc(C)o2)C[C@H](C(C)C)O1
InChIInChI=1S/C18H27NO4/c1-5-6-7-15-10-19(11-17(23-15)12(2)3)18(21)16-9-14(20)8-13(4)22-16/h8-9,12,15,17H,5-7,10-11H2,1-4H3/t15-,17-/m1/s1
InChIKeyMRXAMYQYRYJGMY-NVXWUHKLSA-N
XLogP3.00
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-2-butyl-6-propan-2-ylmorpholine-4-carbonyl]-6-methylpyran-4-one?
The IUPAC name of 2-[(2R,6S)-2-butyl-6-propan-2-ylmorpholine-4-carbonyl]-6-methylpyran-4-one (CID 155915124) is 2-[(2R,6S)-2-butyl-6-propan-2-ylmorpholine-4-carbonyl]-6-methylpyran-4-one.
What is the SMILES notation for 2-[(2R,6S)-2-butyl-6-propan-2-ylmorpholine-4-carbonyl]-6-methylpyran-4-one?
The canonical SMILES for 2-[(2R,6S)-2-butyl-6-propan-2-ylmorpholine-4-carbonyl]-6-methylpyran-4-one is CCCC[C@@H]1CN(C(=O)c2cc(=O)cc(C)o2)C[C@H](C(C)C)O1.
What is the InChIKey of 2-[(2R,6S)-2-butyl-6-propan-2-ylmorpholine-4-carbonyl]-6-methylpyran-4-one?
The InChIKey is MRXAMYQYRYJGMY-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H27NO4/c1-5-6-7-15-10-19(11-17(23-15)12(2)3)18(21)16-9-14(20)8-13(4)22-16/h8-9,12,15,17H,5-7,10-11H2,1-4H3/t15-,17-/m1/s1.
What are the key properties of 2-[(2R,6S)-2-butyl-6-propan-2-ylmorpholine-4-carbonyl]-6-methylpyran-4-one?
2-[(2R,6S)-2-butyl-6-propan-2-ylmorpholine-4-carbonyl]-6-methylpyran-4-one has a molecular weight of 321.42 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6S)-2-butyl-6-propan-2-ylmorpholine-4-carbonyl]-6-methylpyran-4-one is sourced from PubChem (CID 155915124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).