[(3S)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] 2-(dimethylamino)acetate

C24H38N2O5 — CID 67314410

About [(3S)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] 2-(dimethylamino)acetate

[(3S)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] 2-(dimethylamino)acetate (PubChem CID 67314410) has the molecular formula C24H38N2O5 and a molecular weight of 434.58 g/mol. Its IUPAC name is [(3S)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] 2-(dimethylamino)acetate.

Molecular Properties

• Compound Name: [(3S)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] 2-(dimethylamino)acetate
• PubChem CID: 67314410
• Molecular Formula: C24H38N2O5
• Molecular Weight: 434.58 g/mol
• Exact Mass: 434.28
• IUPAC Name: [(3S)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] 2-(dimethylamino)acetate
• SMILES: COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@H](OC(=O)CN(C)C)C2)cc1OC
• InChI: InChI=1S/C24H38N2O5/c1-25(2)17-24(27)31-19-11-13-26(16-19)20-7-5-6-8-21(20)30-14-12-18-9-10-22(28-3)23(15-18)29-4/h9-10,15,19-21H,5-8,11-14,16-17H2,1-4H3/t19-,20+,21+/m0/s1
• InChIKey: WQCVVYYRERXVQT-PWRODBHTSA-N
• XLogP: 2.75
• TPSA: 60.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.58
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] 2-(dimethylamino)acetate?

The IUPAC name of [(3S)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] 2-(dimethylamino)acetate (CID 67314410) is [(3S)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] 2-(dimethylamino)acetate.

What is the SMILES notation for [(3S)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] 2-(dimethylamino)acetate?

The canonical SMILES for [(3S)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] 2-(dimethylamino)acetate is COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@H](OC(=O)CN(C)C)C2)cc1OC.

What is the InChIKey of [(3S)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] 2-(dimethylamino)acetate?

The InChIKey is WQCVVYYRERXVQT-PWRODBHTSA-N. The full InChI is InChI=1S/C24H38N2O5/c1-25(2)17-24(27)31-19-11-13-26(16-19)20-7-5-6-8-21(20)30-14-12-18-9-10-22(28-3)23(15-18)29-4/h9-10,15,19-21H,5-8,11-14,16-17H2,1-4H3/t19-,20+,21+/m0/s1.

What are the key properties of [(3S)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] 2-(dimethylamino)acetate?

[(3S)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] 2-(dimethylamino)acetate has a molecular weight of 434.58 g/mol, XLogP of 2.75, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] 2-(dimethylamino)acetate is sourced from PubChem (CID 67314410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).