1-[4-[3-(4-tert-butylcyclohexyl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxyethanone

C26H41NO5 — CID 69415203

About 1-[4-[3-(4-tert-butylcyclohexyl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxyethanone

1-[4-[3-(4-tert-butylcyclohexyl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxyethanone (PubChem CID 69415203) has the molecular formula C26H41NO5 and a molecular weight of 447.62 g/mol. Its IUPAC name is 1-[4-[3-(4-tert-butylcyclohexyl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[4-[3-(4-tert-butylcyclohexyl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxyethanone
• PubChem CID: 69415203
• Molecular Formula: C26H41NO5
• Molecular Weight: 447.62 g/mol
• Exact Mass: 447.30
• IUPAC Name: 1-[4-[3-(4-tert-butylcyclohexyl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxyethanone
• SMILES: COc1ccc(C2CN(C(=O)CO)CC2(C)[C@@H](C)O)cc1OC1CCC(C(C)(C)C)CC1
• InChI: InChI=1S/C26H41NO5/c1-17(29)26(5)16-27(24(30)15-28)14-21(26)18-7-12-22(31-6)23(13-18)32-20-10-8-19(9-11-20)25(2,3)4/h7,12-13,17,19-21,28-29H,8-11,14-16H2,1-6H3/t17-,19?,20?,21?,26?/m1/s1
• InChIKey: NNGNCULFJBSLIE-GWKODMSMSA-N
• XLogP: 3.98
• TPSA: 79.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.62
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-tert-butylcyclohexyl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxyethanone?

The IUPAC name of 1-[4-[3-(4-tert-butylcyclohexyl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxyethanone (CID 69415203) is 1-[4-[3-(4-tert-butylcyclohexyl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxyethanone.

What is the SMILES notation for 1-[4-[3-(4-tert-butylcyclohexyl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxyethanone?

The canonical SMILES for 1-[4-[3-(4-tert-butylcyclohexyl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxyethanone is COc1ccc(C2CN(C(=O)CO)CC2(C)[C@@H](C)O)cc1OC1CCC(C(C)(C)C)CC1.

What is the InChIKey of 1-[4-[3-(4-tert-butylcyclohexyl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxyethanone?

The InChIKey is NNGNCULFJBSLIE-GWKODMSMSA-N. The full InChI is InChI=1S/C26H41NO5/c1-17(29)26(5)16-27(24(30)15-28)14-21(26)18-7-12-22(31-6)23(13-18)32-20-10-8-19(9-11-20)25(2,3)4/h7,12-13,17,19-21,28-29H,8-11,14-16H2,1-6H3/t17-,19?,20?,21?,26?/m1/s1.

What are the key properties of 1-[4-[3-(4-tert-butylcyclohexyl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxyethanone?

1-[4-[3-(4-tert-butylcyclohexyl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxyethanone has a molecular weight of 447.62 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(4-tert-butylcyclohexyl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 69415203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).