3,3-dimethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid

C12H17N3O3 — CID 136689831

IUPAC3,3-dimethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid
SMILESCC1(C)CCCN(c2cc(=O)[nH]cn2)C1C(=O)O
InChIInChI=1S/C12H17N3O3/c1-12(2)4-3-5-15(10(12)11(17)18)8-6-9(16)14-7-13-8/h6-7,10H,3-5H2,1-2H3,(H,17,18)(H,13,14,16)
InChIKeyUNTXFFGMMMUMKU-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.85
Rot. Bonds2

About 3,3-dimethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid

3,3-dimethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid (PubChem CID 136689831) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3,3-dimethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name3,3-dimethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid
PubChem CID136689831
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3,3-dimethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid
SMILESCC1(C)CCCN(c2cc(=O)[nH]cn2)C1C(=O)O
InChIInChI=1S/C12H17N3O3/c1-12(2)4-3-5-15(10(12)11(17)18)8-6-9(16)14-7-13-8/h6-7,10H,3-5H2,1-2H3,(H,17,18)(H,13,14,16)
InChIKeyUNTXFFGMMMUMKU-UHFFFAOYSA-N
XLogP0.85
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 136672026
1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-3,3-dimethylpiperidine-2-carboxylic acid
CID 136689827
1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3,3-dimethylpiperidine-2-carboxylic acid
CID 136689828
3,3-dimethyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid
CID 136689829
3,3-dimethyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid
CID 136689830
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3,3-dimethylpiperidine-2-carboxylic acid
CID 136689832
1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperidine-2-carboxylic acid
CID 136896338
3-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid
CID 136896339
1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperidine-2-carboxylic acid
CID 136896341
3-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid
CID 136896342
3-methyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid
CID 136896343
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperidine-2-carboxylic acid
CID 136896344

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid?
The IUPAC name of 3,3-dimethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid (CID 136689831) is 3,3-dimethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid.
What is the SMILES notation for 3,3-dimethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid?
The canonical SMILES for 3,3-dimethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid is CC1(C)CCCN(c2cc(=O)[nH]cn2)C1C(=O)O.
What is the InChIKey of 3,3-dimethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid?
The InChIKey is UNTXFFGMMMUMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-12(2)4-3-5-15(10(12)11(17)18)8-6-9(16)14-7-13-8/h6-7,10H,3-5H2,1-2H3,(H,17,18)(H,13,14,16).
What are the key properties of 3,3-dimethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid?
3,3-dimethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid is sourced from PubChem (CID 136689831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).