(2S)-1-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]pyrrolidine-2-carboxylic acid

C13H17N3O5 — CID 61137239

IUPAC(2S)-1-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C13H17N3O5/c1-7-8(11(18)15-13(21)14-7)4-5-10(17)16-6-2-3-9(16)12(19)20/h9H,2-6H2,1H3,(H,19,20)(H2,14,15,18,21)/t9-/m0/s1
InChIKeyVMJDTAQIOJBCRB-VIFPVBQESA-N
MW295.30 g/mol
LogP-0.62
Rot. Bonds4

About (2S)-1-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 61137239) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is (2S)-1-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID61137239
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name(2S)-1-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C13H17N3O5/c1-7-8(11(18)15-13(21)14-7)4-5-10(17)16-6-2-3-9(16)12(19)20/h9H,2-6H2,1H3,(H,19,20)(H2,14,15,18,21)/t9-/m0/s1
InChIKeyVMJDTAQIOJBCRB-VIFPVBQESA-N
XLogP-0.62
TPSA123.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]pyrrolidine-2-carboxylic acid (CID 61137239) is (2S)-1-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]pyrrolidine-2-carboxylic acid is Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VMJDTAQIOJBCRB-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17N3O5/c1-7-8(11(18)15-13(21)14-7)4-5-10(17)16-6-2-3-9(16)12(19)20/h9H,2-6H2,1H3,(H,19,20)(H2,14,15,18,21)/t9-/m0/s1.
What are the key properties of (2S)-1-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of -0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61137239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).