[(2R)-4-methyl-5-oxomorpholin-2-yl]methyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate

C28H38N4O5 — CID 163392148

About [(2R)-4-methyl-5-oxomorpholin-2-yl]methyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate

[(2R)-4-methyl-5-oxomorpholin-2-yl]methyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate (PubChem CID 163392148) has the molecular formula C28H38N4O5 and a molecular weight of 510.64 g/mol. Its IUPAC name is [(2R)-4-methyl-5-oxomorpholin-2-yl]methyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-4-methyl-5-oxomorpholin-2-yl]methyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
• PubChem CID: 163392148
• Molecular Formula: C28H38N4O5
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.28
• IUPAC Name: [(2R)-4-methyl-5-oxomorpholin-2-yl]methyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
• SMILES: CN1C[C@H](COC(=O)N2CCC[C@H](c3ccn[nH]3)[C@@H]2COC2CCC(c3ccccc3)CC2)OCC1=O
• InChI: InChI=1S/C28H38N4O5/c1-31-16-23(36-19-27(31)33)17-37-28(34)32-15-5-8-24(25-13-14-29-30-25)26(32)18-35-22-11-9-21(10-12-22)20-6-3-2-4-7-20/h2-4,6-7,13-14,21-24,26H,5,8-12,15-19H2,1H3,(H,29,30)/t21?,22?,23-,24-,26+/m1/s1
• InChIKey: ZOTZKSJZXFLRGA-SMINELRGSA-N
• XLogP: 3.69
• TPSA: 96.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-methyl-5-oxomorpholin-2-yl]methyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-4-methyl-5-oxomorpholin-2-yl]methyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate (CID 163392148) is [(2R)-4-methyl-5-oxomorpholin-2-yl]methyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(2R)-4-methyl-5-oxomorpholin-2-yl]methyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-4-methyl-5-oxomorpholin-2-yl]methyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate is CN1C[C@H](COC(=O)N2CCC[C@H](c3ccn[nH]3)[C@@H]2COC2CCC(c3ccccc3)CC2)OCC1=O.

What is the InChIKey of [(2R)-4-methyl-5-oxomorpholin-2-yl]methyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate?

The InChIKey is ZOTZKSJZXFLRGA-SMINELRGSA-N. The full InChI is InChI=1S/C28H38N4O5/c1-31-16-23(36-19-27(31)33)17-37-28(34)32-15-5-8-24(25-13-14-29-30-25)26(32)18-35-22-11-9-21(10-12-22)20-6-3-2-4-7-20/h2-4,6-7,13-14,21-24,26H,5,8-12,15-19H2,1H3,(H,29,30)/t21?,22?,23-,24-,26+/m1/s1.

What are the key properties of [(2R)-4-methyl-5-oxomorpholin-2-yl]methyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate?

[(2R)-4-methyl-5-oxomorpholin-2-yl]methyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate has a molecular weight of 510.64 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-4-methyl-5-oxomorpholin-2-yl]methyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 163392148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).