(2S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carbaldehyde

C11H13N3O4 — CID 155378682

IUPAC(2S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carbaldehyde
SMILESO=C[C@@H]1CCCN1C(=O)Cn1ccc(=O)[nH]c1=O
InChIInChI=1S/C11H13N3O4/c15-7-8-2-1-4-14(8)10(17)6-13-5-3-9(16)12-11(13)18/h3,5,7-8H,1-2,4,6H2,(H,12,16,18)/t8-/m0/s1
InChIKeyJMUHFJPBGWAWIO-QMMMGPOBSA-N
MW251.24 g/mol
LogP-1.27
Rot. Bonds3

About (2S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carbaldehyde

(2S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carbaldehyde (PubChem CID 155378682) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is (2S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carbaldehyde
PubChem CID155378682
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name(2S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carbaldehyde
SMILESO=C[C@@H]1CCCN1C(=O)Cn1ccc(=O)[nH]c1=O
InChIInChI=1S/C11H13N3O4/c15-7-8-2-1-4-14(8)10(17)6-13-5-3-9(16)12-11(13)18/h3,5,7-8H,1-2,4,6H2,(H,12,16,18)/t8-/m0/s1
InChIKeyJMUHFJPBGWAWIO-QMMMGPOBSA-N
XLogP-1.27
TPSA92.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 5-1.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of (2S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carbaldehyde (CID 155378682) is (2S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carbaldehyde is O=C[C@@H]1CCCN1C(=O)Cn1ccc(=O)[nH]c1=O.
What is the InChIKey of (2S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carbaldehyde?
The InChIKey is JMUHFJPBGWAWIO-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13N3O4/c15-7-8-2-1-4-14(8)10(17)6-13-5-3-9(16)12-11(13)18/h3,5,7-8H,1-2,4,6H2,(H,12,16,18)/t8-/m0/s1.
What are the key properties of (2S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carbaldehyde?
(2S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carbaldehyde has a molecular weight of 251.24 g/mol, XLogP of -1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 155378682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).