(3S)-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid

C10H13N3O3 — CID 136914107

IUPAC(3S)-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(c2cc(=O)[nH]cn2)C1
InChIInChI=1S/C10H13N3O3/c14-9-4-8(11-6-12-9)13-3-1-2-7(5-13)10(15)16/h4,6-7H,1-3,5H2,(H,15,16)(H,11,12,14)/t7-/m0/s1
InChIKeyPVHYMLCSLUIQCN-ZETCQYMHSA-N
MW223.23 g/mol
LogP0.07
Rot. Bonds2

About (3S)-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid

(3S)-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid (PubChem CID 136914107) has the molecular formula C10H13N3O3 and a molecular weight of 223.23 g/mol. Its IUPAC name is (3S)-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid
PubChem CID136914107
Molecular FormulaC10H13N3O3
Molecular Weight223.23 g/mol
Exact Mass223.10
IUPAC Name(3S)-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(c2cc(=O)[nH]cn2)C1
InChIInChI=1S/C10H13N3O3/c14-9-4-8(11-6-12-9)13-3-1-2-7(5-13)10(15)16/h4,6-7H,1-3,5H2,(H,15,16)(H,11,12,14)/t7-/m0/s1
InChIKeyPVHYMLCSLUIQCN-ZETCQYMHSA-N
XLogP0.07
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid (CID 136914107) is (3S)-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(c2cc(=O)[nH]cn2)C1.
What is the InChIKey of (3S)-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid?
The InChIKey is PVHYMLCSLUIQCN-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13N3O3/c14-9-4-8(11-6-12-9)13-3-1-2-7(5-13)10(15)16/h4,6-7H,1-3,5H2,(H,15,16)(H,11,12,14)/t7-/m0/s1.
What are the key properties of (3S)-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid?
(3S)-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid has a molecular weight of 223.23 g/mol, XLogP of 0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 136914107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).