2-[[(3S)-3-[2-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid

C15H18N4O5 — CID 126428127

IUPAC2-[[(3S)-3-[2-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)Cn1nccc1[C@H]1CCCN(Cc2nc(C(=O)O)co2)C1
InChIInChI=1S/C15H18N4O5/c20-14(21)8-19-12(3-4-16-19)10-2-1-5-18(6-10)7-13-17-11(9-24-13)15(22)23/h3-4,9-10H,1-2,5-8H2,(H,20,21)(H,22,23)/t10-/m0/s1
InChIKeyLBHLFKBTOGBOFC-JTQLQIEISA-N
MW334.33 g/mol
LogP1.03
Rot. Bonds6

About 2-[[(3S)-3-[2-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid

2-[[(3S)-3-[2-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 126428127) has the molecular formula C15H18N4O5 and a molecular weight of 334.33 g/mol. Its IUPAC name is 2-[[(3S)-3-[2-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(3S)-3-[2-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
PubChem CID126428127
Molecular FormulaC15H18N4O5
Molecular Weight334.33 g/mol
Exact Mass334.13
IUPAC Name2-[[(3S)-3-[2-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)Cn1nccc1[C@H]1CCCN(Cc2nc(C(=O)O)co2)C1
InChIInChI=1S/C15H18N4O5/c20-14(21)8-19-12(3-4-16-19)10-2-1-5-18(6-10)7-13-17-11(9-24-13)15(22)23/h3-4,9-10H,1-2,5-8H2,(H,20,21)(H,22,23)/t10-/m0/s1
InChIKeyLBHLFKBTOGBOFC-JTQLQIEISA-N
XLogP1.03
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-[2-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[[(3S)-3-[2-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid (CID 126428127) is 2-[[(3S)-3-[2-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(3S)-3-[2-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[[(3S)-3-[2-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid is O=C(O)Cn1nccc1[C@H]1CCCN(Cc2nc(C(=O)O)co2)C1.
What is the InChIKey of 2-[[(3S)-3-[2-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is LBHLFKBTOGBOFC-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18N4O5/c20-14(21)8-19-12(3-4-16-19)10-2-1-5-18(6-10)7-13-17-11(9-24-13)15(22)23/h3-4,9-10H,1-2,5-8H2,(H,20,21)(H,22,23)/t10-/m0/s1.
What are the key properties of 2-[[(3S)-3-[2-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid?
2-[[(3S)-3-[2-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 334.33 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-[2-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 126428127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).