4-[(1S)-1-[[4-[(3R)-3-(3-methylphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride

C26H33ClN2O5 — CID 163365184

About 4-[(1S)-1-[[4-[(3R)-3-(3-methylphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride

4-[(1S)-1-[[4-[(3R)-3-(3-methylphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride (PubChem CID 163365184) has the molecular formula C26H33ClN2O5 and a molecular weight of 489.01 g/mol. Its IUPAC name is 4-[(1S)-1-[[4-[(3R)-3-(3-methylphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[4-[(3R)-3-(3-methylphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride
• PubChem CID: 163365184
• Molecular Formula: C26H33ClN2O5
• Molecular Weight: 489.01 g/mol
• Exact Mass: 488.21
• IUPAC Name: 4-[(1S)-1-[[4-[(3R)-3-(3-methylphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride
• SMILES: Cc1cccc(O[C@@H]2CCN(C3(C(=O)N[C@@H](C)c4ccc(C(=O)O)cc4)CCOCC3)C2)c1.Cl
• InChI: InChI=1S/C26H32N2O5.ClH/c1-18-4-3-5-22(16-18)33-23-10-13-28(17-23)26(11-14-32-15-12-26)25(31)27-19(2)20-6-8-21(9-7-20)24(29)30;/h3-9,16,19,23H,10-15,17H2,1-2H3,(H,27,31)(H,29,30);1H/t19-,23+;/m0./s1
• InChIKey: FGBUSBXLHWCCJE-ADMBKAPUSA-N
• XLogP: 3.99
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.01
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[4-[(3R)-3-(3-methylphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride?

The IUPAC name of 4-[(1S)-1-[[4-[(3R)-3-(3-methylphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride (CID 163365184) is 4-[(1S)-1-[[4-[(3R)-3-(3-methylphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride.

What is the SMILES notation for 4-[(1S)-1-[[4-[(3R)-3-(3-methylphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride?

The canonical SMILES for 4-[(1S)-1-[[4-[(3R)-3-(3-methylphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride is Cc1cccc(O[C@@H]2CCN(C3(C(=O)N[C@@H](C)c4ccc(C(=O)O)cc4)CCOCC3)C2)c1.Cl.

What is the InChIKey of 4-[(1S)-1-[[4-[(3R)-3-(3-methylphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride?

The InChIKey is FGBUSBXLHWCCJE-ADMBKAPUSA-N. The full InChI is InChI=1S/C26H32N2O5.ClH/c1-18-4-3-5-22(16-18)33-23-10-13-28(17-23)26(11-14-32-15-12-26)25(31)27-19(2)20-6-8-21(9-7-20)24(29)30;/h3-9,16,19,23H,10-15,17H2,1-2H3,(H,27,31)(H,29,30);1H/t19-,23+;/m0./s1.

What are the key properties of 4-[(1S)-1-[[4-[(3R)-3-(3-methylphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride?

4-[(1S)-1-[[4-[(3R)-3-(3-methylphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride has a molecular weight of 489.01 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[4-[(3R)-3-(3-methylphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride is sourced from PubChem (CID 163365184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).