1-[4-[(2R)-1-[(5R)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-1-oxopropan-2-yl]phenyl]-2-methylpropan-1-one

C20H27NO4 — CID 124743825

IUPAC1-[4-[(2R)-1-[(5R)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-1-oxopropan-2-yl]phenyl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1ccc([C@@H](C)C(=O)N2CCO[C@]3(CCOC3)C2)cc1
InChIInChI=1S/C20H27NO4/c1-14(2)18(22)17-6-4-16(5-7-17)15(3)19(23)21-9-11-25-20(12-21)8-10-24-13-20/h4-7,14-15H,8-13H2,1-3H3/t15-,20-/m1/s1
InChIKeyZFGXSQLJJMBFFH-FOIQADDNSA-N
MW345.44 g/mol
LogP2.65
Rot. Bonds4

About 1-[4-[(2R)-1-[(5R)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-1-oxopropan-2-yl]phenyl]-2-methylpropan-1-one

1-[4-[(2R)-1-[(5R)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-1-oxopropan-2-yl]phenyl]-2-methylpropan-1-one (PubChem CID 124743825) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-[4-[(2R)-1-[(5R)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-1-oxopropan-2-yl]phenyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(2R)-1-[(5R)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-1-oxopropan-2-yl]phenyl]-2-methylpropan-1-one
PubChem CID124743825
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name1-[4-[(2R)-1-[(5R)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-1-oxopropan-2-yl]phenyl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1ccc([C@@H](C)C(=O)N2CCO[C@]3(CCOC3)C2)cc1
InChIInChI=1S/C20H27NO4/c1-14(2)18(22)17-6-4-16(5-7-17)15(3)19(23)21-9-11-25-20(12-21)8-10-24-13-20/h4-7,14-15H,8-13H2,1-3H3/t15-,20-/m1/s1
InChIKeyZFGXSQLJJMBFFH-FOIQADDNSA-N
XLogP2.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-1-[(5R)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-1-oxopropan-2-yl]phenyl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[(2R)-1-[(5R)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-1-oxopropan-2-yl]phenyl]-2-methylpropan-1-one (CID 124743825) is 1-[4-[(2R)-1-[(5R)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-1-oxopropan-2-yl]phenyl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[(2R)-1-[(5R)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-1-oxopropan-2-yl]phenyl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[(2R)-1-[(5R)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-1-oxopropan-2-yl]phenyl]-2-methylpropan-1-one is CC(C)C(=O)c1ccc([C@@H](C)C(=O)N2CCO[C@]3(CCOC3)C2)cc1.
What is the InChIKey of 1-[4-[(2R)-1-[(5R)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-1-oxopropan-2-yl]phenyl]-2-methylpropan-1-one?
The InChIKey is ZFGXSQLJJMBFFH-FOIQADDNSA-N. The full InChI is InChI=1S/C20H27NO4/c1-14(2)18(22)17-6-4-16(5-7-17)15(3)19(23)21-9-11-25-20(12-21)8-10-24-13-20/h4-7,14-15H,8-13H2,1-3H3/t15-,20-/m1/s1.
What are the key properties of 1-[4-[(2R)-1-[(5R)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-1-oxopropan-2-yl]phenyl]-2-methylpropan-1-one?
1-[4-[(2R)-1-[(5R)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-1-oxopropan-2-yl]phenyl]-2-methylpropan-1-one has a molecular weight of 345.44 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-1-[(5R)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-1-oxopropan-2-yl]phenyl]-2-methylpropan-1-one is sourced from PubChem (CID 124743825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).