(3S)-1-[2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]piperidine-3-carboxylic acid

C13H19N3O4 — CID 91834882

IUPAC(3S)-1-[2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]piperidine-3-carboxylic acid
SMILESCc1cc(=O)n(CCN2CCC[C@H](C(=O)O)C2)c(=O)[nH]1
InChIInChI=1S/C13H19N3O4/c1-9-7-11(17)16(13(20)14-9)6-5-15-4-2-3-10(8-15)12(18)19/h7,10H,2-6,8H2,1H3,(H,14,20)(H,18,19)/t10-/m0/s1
InChIKeyACVDAPFFNNVTJO-JTQLQIEISA-N
MW281.31 g/mol
LogP-0.36
Rot. Bonds4

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

(3S)-1-[2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]piperidine-3-carboxylic acid (PubChem CID 91834882) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is (3S)-1-[2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]piperidine-3-carboxylic acid
PubChem CID91834882
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name(3S)-1-[2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]piperidine-3-carboxylic acid
SMILESCc1cc(=O)n(CCN2CCC[C@H](C(=O)O)C2)c(=O)[nH]1
InChIInChI=1S/C13H19N3O4/c1-9-7-11(17)16(13(20)14-9)6-5-15-4-2-3-10(8-15)12(18)19/h7,10H,2-6,8H2,1H3,(H,14,20)(H,18,19)/t10-/m0/s1
InChIKeyACVDAPFFNNVTJO-JTQLQIEISA-N
XLogP-0.36
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]piperidine-3-carboxylic acid (CID 91834882) is (3S)-1-[2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]piperidine-3-carboxylic acid is Cc1cc(=O)n(CCN2CCC[C@H](C(=O)O)C2)c(=O)[nH]1.
What is the InChIKey of (3S)-1-[2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]piperidine-3-carboxylic acid?
The InChIKey is ACVDAPFFNNVTJO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19N3O4/c1-9-7-11(17)16(13(20)14-9)6-5-15-4-2-3-10(8-15)12(18)19/h7,10H,2-6,8H2,1H3,(H,14,20)(H,18,19)/t10-/m0/s1.
What are the key properties of (3S)-1-[2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]piperidine-3-carboxylic acid?
(3S)-1-[2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]piperidine-3-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of -0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 91834882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).