(3R)-1-benzyl-3-methylpiperidin-4-one;2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid

C33H35NO9 — CID 170172706

IUPAC(3R)-1-benzyl-3-methylpiperidin-4-one;2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid
SMILESC[C@@H]1CN(Cc2ccccc2)CCC1=O.Cc1ccc(C(=O)OC(C(=O)O)C(OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C20H18O8.C13H17NO/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;1-11-9-14(8-7-13(11)15)10-12-5-3-2-4-6-12/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);2-6,11H,7-10H2,1H3/t;11-/m.1/s1
InChIKeyGZARIRGTYYIPBB-HVZQFPCNSA-N
MW589.64 g/mol
LogP4.32
Rot. Bonds9

About (3R)-1-benzyl-3-methylpiperidin-4-one;2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid

(3R)-1-benzyl-3-methylpiperidin-4-one;2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid (PubChem CID 170172706) has the molecular formula C33H35NO9 and a molecular weight of 589.64 g/mol. Its IUPAC name is (3R)-1-benzyl-3-methylpiperidin-4-one;2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid.

Molecular Properties

Compound Name(3R)-1-benzyl-3-methylpiperidin-4-one;2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid
PubChem CID170172706
Molecular FormulaC33H35NO9
Molecular Weight589.64 g/mol
Exact Mass589.23
IUPAC Name(3R)-1-benzyl-3-methylpiperidin-4-one;2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid
SMILESC[C@@H]1CN(Cc2ccccc2)CCC1=O.Cc1ccc(C(=O)OC(C(=O)O)C(OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C20H18O8.C13H17NO/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;1-11-9-14(8-7-13(11)15)10-12-5-3-2-4-6-12/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);2-6,11H,7-10H2,1H3/t;11-/m.1/s1
InChIKeyGZARIRGTYYIPBB-HVZQFPCNSA-N
XLogP4.32
TPSA147.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.64
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-3-methylpiperidin-4-one;2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid?
The IUPAC name of (3R)-1-benzyl-3-methylpiperidin-4-one;2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid (CID 170172706) is (3R)-1-benzyl-3-methylpiperidin-4-one;2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid.
What is the SMILES notation for (3R)-1-benzyl-3-methylpiperidin-4-one;2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid?
The canonical SMILES for (3R)-1-benzyl-3-methylpiperidin-4-one;2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid is C[C@@H]1CN(Cc2ccccc2)CCC1=O.Cc1ccc(C(=O)OC(C(=O)O)C(OC(=O)c2ccc(C)cc2)C(=O)O)cc1.
What is the InChIKey of (3R)-1-benzyl-3-methylpiperidin-4-one;2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid?
The InChIKey is GZARIRGTYYIPBB-HVZQFPCNSA-N. The full InChI is InChI=1S/C20H18O8.C13H17NO/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;1-11-9-14(8-7-13(11)15)10-12-5-3-2-4-6-12/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);2-6,11H,7-10H2,1H3/t;11-/m.1/s1.
What are the key properties of (3R)-1-benzyl-3-methylpiperidin-4-one;2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid?
(3R)-1-benzyl-3-methylpiperidin-4-one;2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid has a molecular weight of 589.64 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-3-methylpiperidin-4-one;2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid is sourced from PubChem (CID 170172706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).