2-benzyl-4-(3-oxomorpholin-4-yl)piperidine-1-carboxylic acid;4-piperidin-4-ylmorpholin-3-one

C26H38N4O6 — CID 69466367

IUPAC2-benzyl-4-(3-oxomorpholin-4-yl)piperidine-1-carboxylic acid;4-piperidin-4-ylmorpholin-3-one
SMILESO=C(O)N1CCC(N2CCOCC2=O)CC1Cc1ccccc1.O=C1COCCN1C1CCNCC1
InChIInChI=1S/C17H22N2O4.C9H16N2O2/c20-16-12-23-9-8-18(16)14-6-7-19(17(21)22)15(11-14)10-13-4-2-1-3-5-13;12-9-7-13-6-5-11(9)8-1-3-10-4-2-8/h1-5,14-15H,6-12H2,(H,21,22);8,10H,1-7H2
InChIKeyXJPUTZDKVNYHPJ-UHFFFAOYSA-N
MW502.61 g/mol
LogP1.20
Rot. Bonds4

About 2-benzyl-4-(3-oxomorpholin-4-yl)piperidine-1-carboxylic acid;4-piperidin-4-ylmorpholin-3-one

2-benzyl-4-(3-oxomorpholin-4-yl)piperidine-1-carboxylic acid;4-piperidin-4-ylmorpholin-3-one (PubChem CID 69466367) has the molecular formula C26H38N4O6 and a molecular weight of 502.61 g/mol. Its IUPAC name is 2-benzyl-4-(3-oxomorpholin-4-yl)piperidine-1-carboxylic acid;4-piperidin-4-ylmorpholin-3-one.

Molecular Properties

Compound Name2-benzyl-4-(3-oxomorpholin-4-yl)piperidine-1-carboxylic acid;4-piperidin-4-ylmorpholin-3-one
PubChem CID69466367
Molecular FormulaC26H38N4O6
Molecular Weight502.61 g/mol
Exact Mass502.28
IUPAC Name2-benzyl-4-(3-oxomorpholin-4-yl)piperidine-1-carboxylic acid;4-piperidin-4-ylmorpholin-3-one
SMILESO=C(O)N1CCC(N2CCOCC2=O)CC1Cc1ccccc1.O=C1COCCN1C1CCNCC1
InChIInChI=1S/C17H22N2O4.C9H16N2O2/c20-16-12-23-9-8-18(16)14-6-7-19(17(21)22)15(11-14)10-13-4-2-1-3-5-13;12-9-7-13-6-5-11(9)8-1-3-10-4-2-8/h1-5,14-15H,6-12H2,(H,21,22);8,10H,1-7H2
InChIKeyXJPUTZDKVNYHPJ-UHFFFAOYSA-N
XLogP1.20
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(3-oxomorpholin-4-yl)piperidine-1-carboxylic acid;4-piperidin-4-ylmorpholin-3-one?
The IUPAC name of 2-benzyl-4-(3-oxomorpholin-4-yl)piperidine-1-carboxylic acid;4-piperidin-4-ylmorpholin-3-one (CID 69466367) is 2-benzyl-4-(3-oxomorpholin-4-yl)piperidine-1-carboxylic acid;4-piperidin-4-ylmorpholin-3-one.
What is the SMILES notation for 2-benzyl-4-(3-oxomorpholin-4-yl)piperidine-1-carboxylic acid;4-piperidin-4-ylmorpholin-3-one?
The canonical SMILES for 2-benzyl-4-(3-oxomorpholin-4-yl)piperidine-1-carboxylic acid;4-piperidin-4-ylmorpholin-3-one is O=C(O)N1CCC(N2CCOCC2=O)CC1Cc1ccccc1.O=C1COCCN1C1CCNCC1.
What is the InChIKey of 2-benzyl-4-(3-oxomorpholin-4-yl)piperidine-1-carboxylic acid;4-piperidin-4-ylmorpholin-3-one?
The InChIKey is XJPUTZDKVNYHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4.C9H16N2O2/c20-16-12-23-9-8-18(16)14-6-7-19(17(21)22)15(11-14)10-13-4-2-1-3-5-13;12-9-7-13-6-5-11(9)8-1-3-10-4-2-8/h1-5,14-15H,6-12H2,(H,21,22);8,10H,1-7H2.
What are the key properties of 2-benzyl-4-(3-oxomorpholin-4-yl)piperidine-1-carboxylic acid;4-piperidin-4-ylmorpholin-3-one?
2-benzyl-4-(3-oxomorpholin-4-yl)piperidine-1-carboxylic acid;4-piperidin-4-ylmorpholin-3-one has a molecular weight of 502.61 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(3-oxomorpholin-4-yl)piperidine-1-carboxylic acid;4-piperidin-4-ylmorpholin-3-one is sourced from PubChem (CID 69466367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).