4-methoxycarbonyl-4-(pyrimidine-5-carbonylamino)piperidine-1-carboxylic acid

C13H16N4O5 — CID 67534994

IUPAC4-methoxycarbonyl-4-(pyrimidine-5-carbonylamino)piperidine-1-carboxylic acid
SMILESCOC(=O)C1(NC(=O)c2cncnc2)CCN(C(=O)O)CC1
InChIInChI=1S/C13H16N4O5/c1-22-11(19)13(2-4-17(5-3-13)12(20)21)16-10(18)9-6-14-8-15-7-9/h6-8H,2-5H2,1H3,(H,16,18)(H,20,21)
InChIKeyXGLUEQOOSPEUKX-UHFFFAOYSA-N
MW308.29 g/mol
LogP-0.11
Rot. Bonds3

About 4-methoxycarbonyl-4-(pyrimidine-5-carbonylamino)piperidine-1-carboxylic acid

4-methoxycarbonyl-4-(pyrimidine-5-carbonylamino)piperidine-1-carboxylic acid (PubChem CID 67534994) has the molecular formula C13H16N4O5 and a molecular weight of 308.29 g/mol. Its IUPAC name is 4-methoxycarbonyl-4-(pyrimidine-5-carbonylamino)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-methoxycarbonyl-4-(pyrimidine-5-carbonylamino)piperidine-1-carboxylic acid
PubChem CID67534994
Molecular FormulaC13H16N4O5
Molecular Weight308.29 g/mol
Exact Mass308.11
IUPAC Name4-methoxycarbonyl-4-(pyrimidine-5-carbonylamino)piperidine-1-carboxylic acid
SMILESCOC(=O)C1(NC(=O)c2cncnc2)CCN(C(=O)O)CC1
InChIInChI=1S/C13H16N4O5/c1-22-11(19)13(2-4-17(5-3-13)12(20)21)16-10(18)9-6-14-8-15-7-9/h6-8H,2-5H2,1H3,(H,16,18)(H,20,21)
InChIKeyXGLUEQOOSPEUKX-UHFFFAOYSA-N
XLogP-0.11
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methoxycarbonyl-4-(pyrimidine-5-carbonylamino)piperidine-1-carboxylic acid?
The IUPAC name of 4-methoxycarbonyl-4-(pyrimidine-5-carbonylamino)piperidine-1-carboxylic acid (CID 67534994) is 4-methoxycarbonyl-4-(pyrimidine-5-carbonylamino)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-methoxycarbonyl-4-(pyrimidine-5-carbonylamino)piperidine-1-carboxylic acid?
The canonical SMILES for 4-methoxycarbonyl-4-(pyrimidine-5-carbonylamino)piperidine-1-carboxylic acid is COC(=O)C1(NC(=O)c2cncnc2)CCN(C(=O)O)CC1.
What is the InChIKey of 4-methoxycarbonyl-4-(pyrimidine-5-carbonylamino)piperidine-1-carboxylic acid?
The InChIKey is XGLUEQOOSPEUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O5/c1-22-11(19)13(2-4-17(5-3-13)12(20)21)16-10(18)9-6-14-8-15-7-9/h6-8H,2-5H2,1H3,(H,16,18)(H,20,21).
What are the key properties of 4-methoxycarbonyl-4-(pyrimidine-5-carbonylamino)piperidine-1-carboxylic acid?
4-methoxycarbonyl-4-(pyrimidine-5-carbonylamino)piperidine-1-carboxylic acid has a molecular weight of 308.29 g/mol, XLogP of -0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycarbonyl-4-(pyrimidine-5-carbonylamino)piperidine-1-carboxylic acid is sourced from PubChem (CID 67534994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).