2-[1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]piperidin-3-yl]acetic acid

C13H17N3O5 — CID 62689572

IUPAC2-[1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(C(=O)Cn2ccc(=O)[nH]c2=O)C1
InChIInChI=1S/C13H17N3O5/c17-10-3-5-16(13(21)14-10)8-11(18)15-4-1-2-9(7-15)6-12(19)20/h3,5,9H,1-2,4,6-8H2,(H,19,20)(H,14,17,21)
InChIKeyFDRMOISYUXQWSN-UHFFFAOYSA-N
MW295.29 g/mol
LogP-0.75
Rot. Bonds4

About 2-[1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]piperidin-3-yl]acetic acid

2-[1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]piperidin-3-yl]acetic acid (PubChem CID 62689572) has the molecular formula C13H17N3O5 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-[1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]piperidin-3-yl]acetic acid
PubChem CID62689572
Molecular FormulaC13H17N3O5
Molecular Weight295.29 g/mol
Exact Mass295.12
IUPAC Name2-[1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(C(=O)Cn2ccc(=O)[nH]c2=O)C1
InChIInChI=1S/C13H17N3O5/c17-10-3-5-16(13(21)14-10)8-11(18)15-4-1-2-9(7-15)6-12(19)20/h3,5,9H,1-2,4,6-8H2,(H,19,20)(H,14,17,21)
InChIKeyFDRMOISYUXQWSN-UHFFFAOYSA-N
XLogP-0.75
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]piperidin-3-yl]acetic acid (CID 62689572) is 2-[1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]piperidin-3-yl]acetic acid is O=C(O)CC1CCCN(C(=O)Cn2ccc(=O)[nH]c2=O)C1.
What is the InChIKey of 2-[1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]piperidin-3-yl]acetic acid?
The InChIKey is FDRMOISYUXQWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c17-10-3-5-16(13(21)14-10)8-11(18)15-4-1-2-9(7-15)6-12(19)20/h3,5,9H,1-2,4,6-8H2,(H,19,20)(H,14,17,21).
What are the key properties of 2-[1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]piperidin-3-yl]acetic acid?
2-[1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]piperidin-3-yl]acetic acid has a molecular weight of 295.29 g/mol, XLogP of -0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 62689572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).