[2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C21H31NO5 — CID 51716138

About [2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

[2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 51716138) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is [2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: [2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
• PubChem CID: 51716138
• Molecular Formula: C21H31NO5
• Molecular Weight: 377.48 g/mol
• Exact Mass: 377.22
• IUPAC Name: [2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
• SMILES: CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)c1C
• InChI: InChI=1S/C21H31NO5/c1-11(2)16-8-7-12(3)9-17(16)27-18(24)10-26-21(25)20-13(4)19(15(6)23)14(5)22-20/h11-12,16-17,22H,7-10H2,1-6H3/t12-,16-,17-/m1/s1
• InChIKey: WGWTWIHBJNVOIV-CSMYWGQOSA-N
• XLogP: 3.99
• TPSA: 85.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.48
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The IUPAC name of [2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 51716138) is [2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for [2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for [2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)c1C.

What is the InChIKey of [2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The InChIKey is WGWTWIHBJNVOIV-CSMYWGQOSA-N. The full InChI is InChI=1S/C21H31NO5/c1-11(2)16-8-7-12(3)9-17(16)27-18(24)10-26-21(25)20-13(4)19(15(6)23)14(5)22-20/h11-12,16-17,22H,7-10H2,1-6H3/t12-,16-,17-/m1/s1.

What are the key properties of [2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?

[2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 377.48 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 51716138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).