1-[2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione

C20H25N3O4 — CID 56746862

IUPAC1-[2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CC(=O)N2CC[C@@](C)(O)[C@@H](Cc3ccccc3)C2)c(=O)[nH]c1=O
InChIInChI=1S/C20H25N3O4/c1-14-11-23(19(26)21-18(14)25)13-17(24)22-9-8-20(2,27)16(12-22)10-15-6-4-3-5-7-15/h3-7,11,16,27H,8-10,12-13H2,1-2H3,(H,21,25,26)/t16-,20+/m0/s1
InChIKeyJAFLSXLIWVJWCR-OXJNMPFZSA-N
MW371.44 g/mol
LogP0.69
Rot. Bonds4

About 1-[2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione

1-[2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione (PubChem CID 56746862) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-[2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione
PubChem CID56746862
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name1-[2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CC(=O)N2CC[C@@](C)(O)[C@@H](Cc3ccccc3)C2)c(=O)[nH]c1=O
InChIInChI=1S/C20H25N3O4/c1-14-11-23(19(26)21-18(14)25)13-17(24)22-9-8-20(2,27)16(12-22)10-15-6-4-3-5-7-15/h3-7,11,16,27H,8-10,12-13H2,1-2H3,(H,21,25,26)/t16-,20+/m0/s1
InChIKeyJAFLSXLIWVJWCR-OXJNMPFZSA-N
XLogP0.69
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione (CID 56746862) is 1-[2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione is Cc1cn(CC(=O)N2CC[C@@](C)(O)[C@@H](Cc3ccccc3)C2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is JAFLSXLIWVJWCR-OXJNMPFZSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-14-11-23(19(26)21-18(14)25)13-17(24)22-9-8-20(2,27)16(12-22)10-15-6-4-3-5-7-15/h3-7,11,16,27H,8-10,12-13H2,1-2H3,(H,21,25,26)/t16-,20+/m0/s1.
What are the key properties of 1-[2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione?
1-[2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 371.44 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 56746862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).