1-[1-[(5-methoxy-4-oxopyran-2-yl)methyl]piperidin-4-yl]pyrrolidin-2-one

C16H22N2O4 — CID 56877977

IUPAC1-[1-[(5-methoxy-4-oxopyran-2-yl)methyl]piperidin-4-yl]pyrrolidin-2-one
SMILESCOc1coc(CN2CCC(N3CCCC3=O)CC2)cc1=O
InChIInChI=1S/C16H22N2O4/c1-21-15-11-22-13(9-14(15)19)10-17-7-4-12(5-8-17)18-6-2-3-16(18)20/h9,11-12H,2-8,10H2,1H3
InChIKeyBXZJARKEYAMQMA-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.24
Rot. Bonds4

About 1-[1-[(5-methoxy-4-oxopyran-2-yl)methyl]piperidin-4-yl]pyrrolidin-2-one

1-[1-[(5-methoxy-4-oxopyran-2-yl)methyl]piperidin-4-yl]pyrrolidin-2-one (PubChem CID 56877977) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 1-[1-[(5-methoxy-4-oxopyran-2-yl)methyl]piperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-[(5-methoxy-4-oxopyran-2-yl)methyl]piperidin-4-yl]pyrrolidin-2-one
PubChem CID56877977
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name1-[1-[(5-methoxy-4-oxopyran-2-yl)methyl]piperidin-4-yl]pyrrolidin-2-one
SMILESCOc1coc(CN2CCC(N3CCCC3=O)CC2)cc1=O
InChIInChI=1S/C16H22N2O4/c1-21-15-11-22-13(9-14(15)19)10-17-7-4-12(5-8-17)18-6-2-3-16(18)20/h9,11-12H,2-8,10H2,1H3
InChIKeyBXZJARKEYAMQMA-UHFFFAOYSA-N
XLogP1.24
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-methoxy-4-oxopyran-2-yl)methyl]piperidin-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[1-[(5-methoxy-4-oxopyran-2-yl)methyl]piperidin-4-yl]pyrrolidin-2-one (CID 56877977) is 1-[1-[(5-methoxy-4-oxopyran-2-yl)methyl]piperidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-[(5-methoxy-4-oxopyran-2-yl)methyl]piperidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-[(5-methoxy-4-oxopyran-2-yl)methyl]piperidin-4-yl]pyrrolidin-2-one is COc1coc(CN2CCC(N3CCCC3=O)CC2)cc1=O.
What is the InChIKey of 1-[1-[(5-methoxy-4-oxopyran-2-yl)methyl]piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is BXZJARKEYAMQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-21-15-11-22-13(9-14(15)19)10-17-7-4-12(5-8-17)18-6-2-3-16(18)20/h9,11-12H,2-8,10H2,1H3.
What are the key properties of 1-[1-[(5-methoxy-4-oxopyran-2-yl)methyl]piperidin-4-yl]pyrrolidin-2-one?
1-[1-[(5-methoxy-4-oxopyran-2-yl)methyl]piperidin-4-yl]pyrrolidin-2-one has a molecular weight of 306.36 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-methoxy-4-oxopyran-2-yl)methyl]piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 56877977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).