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

C33H47NO5 — CID 10174888

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

1-[(3S,4S)-4-[3-(4-tert-butylcyclohexyl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone (PubChem CID 10174888) has the molecular formula C33H47NO5 and a molecular weight of 537.74 g/mol. Its IUPAC name is 1-[(3S,4S)-4-[3-(4-tert-butylcyclohexyl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone.

Molecular Properties

• Compound Name: 1-[(3S,4S)-4-[3-(4-tert-butylcyclohexyl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone
• PubChem CID: 10174888
• Molecular Formula: C33H47NO5
• Molecular Weight: 537.74 g/mol
• Exact Mass: 537.35
• IUPAC Name: 1-[(3S,4S)-4-[3-(4-tert-butylcyclohexyl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone
• SMILES: COc1ccc([C@@H]2CN(C(=O)COCc3ccccc3)C[C@@]2(C)[C@@H](C)O)cc1OC1CCC(C(C)(C)C)CC1
• InChI: InChI=1S/C33H47NO5/c1-23(35)33(5)22-34(31(36)21-38-20-24-10-8-7-9-11-24)19-28(33)25-12-17-29(37-6)30(18-25)39-27-15-13-26(14-16-27)32(2,3)4/h7-12,17-18,23,26-28,35H,13-16,19-22H2,1-6H3/t23-,26?,27?,28+,33+/m1/s1
• InChIKey: JSGJOZGCHQYTRH-FXONFAQXSA-N
• XLogP: 6.21
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.74
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(3S,4S)-4-[3-(4-tert-butylcyclohexyl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone (CID 10174888) is 1-[(3S,4S)-4-[3-(4-tert-butylcyclohexyl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone.

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

The canonical SMILES for 1-[(3S,4S)-4-[3-(4-tert-butylcyclohexyl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone is COc1ccc([C@@H]2CN(C(=O)COCc3ccccc3)C[C@@]2(C)[C@@H](C)O)cc1OC1CCC(C(C)(C)C)CC1.

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

The InChIKey is JSGJOZGCHQYTRH-FXONFAQXSA-N. The full InChI is InChI=1S/C33H47NO5/c1-23(35)33(5)22-34(31(36)21-38-20-24-10-8-7-9-11-24)19-28(33)25-12-17-29(37-6)30(18-25)39-27-15-13-26(14-16-27)32(2,3)4/h7-12,17-18,23,26-28,35H,13-16,19-22H2,1-6H3/t23-,26?,27?,28+,33+/m1/s1.

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

1-[(3S,4S)-4-[3-(4-tert-butylcyclohexyl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone has a molecular weight of 537.74 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4S)-4-[3-(4-tert-butylcyclohexyl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 10174888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).