1-adamantylmethyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

C30H42N2O6 — CID 67771083

About 1-adamantylmethyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

1-adamantylmethyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 67771083) has the molecular formula C30H42N2O6 and a molecular weight of 526.67 g/mol. Its IUPAC name is 1-adamantylmethyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: 1-adamantylmethyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
• PubChem CID: 67771083
• Molecular Formula: C30H42N2O6
• Molecular Weight: 526.67 g/mol
• Exact Mass: 526.30
• IUPAC Name: 1-adamantylmethyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
• SMILES: COc1ccc(OCC(O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)OCC23CC4CC(CC(C4)C2)C3)cc1
• InChI: InChI=1S/C30H42N2O6/c1-36-23-6-8-24(9-7-23)37-18-27(33)25-4-2-10-31(25)28(34)26-5-3-11-32(26)29(35)38-19-30-15-20-12-21(16-30)14-22(13-20)17-30/h6-9,20-22,25-27,33H,2-5,10-19H2,1H3/t20?,21?,22?,25-,26+,27?,30?/m0/s1
• InChIKey: GNHCUQFILQZTRN-CLLFISSISA-N
• XLogP: 4.24
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.67
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?

The IUPAC name of 1-adamantylmethyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 67771083) is 1-adamantylmethyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for 1-adamantylmethyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?

The canonical SMILES for 1-adamantylmethyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is COc1ccc(OCC(O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)OCC23CC4CC(CC(C4)C2)C3)cc1.

What is the InChIKey of 1-adamantylmethyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?

The InChIKey is GNHCUQFILQZTRN-CLLFISSISA-N. The full InChI is InChI=1S/C30H42N2O6/c1-36-23-6-8-24(9-7-23)37-18-27(33)25-4-2-10-31(25)28(34)26-5-3-11-32(26)29(35)38-19-30-15-20-12-21(16-30)14-22(13-20)17-30/h6-9,20-22,25-27,33H,2-5,10-19H2,1H3/t20?,21?,22?,25-,26+,27?,30?/m0/s1.

What are the key properties of 1-adamantylmethyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?

1-adamantylmethyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 526.67 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-adamantylmethyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67771083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).