4-[(1R,2R)-2-amino-1-hydroxy-3-pyrrolidin-1-ylpropyl]phenol;(1R,2R)-2-[(2-hydroxy-1-phenylethyl)amino]-1-(4-phenylmethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;methane;methanol;hydrochloride

C43H63ClN4O6 — CID 158158004

About 4-[(1R,2R)-2-amino-1-hydroxy-3-pyrrolidin-1-ylpropyl]phenol;(1R,2R)-2-[(2-hydroxy-1-phenylethyl)amino]-1-(4-phenylmethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;methane;methanol;hydrochloride

4-[(1R,2R)-2-amino-1-hydroxy-3-pyrrolidin-1-ylpropyl]phenol;(1R,2R)-2-[(2-hydroxy-1-phenylethyl)amino]-1-(4-phenylmethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;methane;methanol;hydrochloride (PubChem CID 158158004) has the molecular formula C43H63ClN4O6 and a molecular weight of 767.45 g/mol. Its IUPAC name is 4-[(1R,2R)-2-amino-1-hydroxy-3-pyrrolidin-1-ylpropyl]phenol;(1R,2R)-2-[(2-hydroxy-1-phenylethyl)amino]-1-(4-phenylmethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;methane;methanol;hydrochloride.

Molecular Properties

• Compound Name: 4-[(1R,2R)-2-amino-1-hydroxy-3-pyrrolidin-1-ylpropyl]phenol;(1R,2R)-2-[(2-hydroxy-1-phenylethyl)amino]-1-(4-phenylmethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;methane;methanol;hydrochloride
• PubChem CID: 158158004
• Molecular Formula: C43H63ClN4O6
• Molecular Weight: 767.45 g/mol
• Exact Mass: 766.44
• IUPAC Name: 4-[(1R,2R)-2-amino-1-hydroxy-3-pyrrolidin-1-ylpropyl]phenol;(1R,2R)-2-[(2-hydroxy-1-phenylethyl)amino]-1-(4-phenylmethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;methane;methanol;hydrochloride
• SMILES: C.CO.Cl.N[C@H](CN1CCCC1)[C@H](O)c1ccc(O)cc1.OCC(N[C@H](CN1CCCC1)[C@H](O)c1ccc(OCc2ccccc2)cc1)c1ccccc1
• InChI: InChI=1S/C28H34N2O3.C13H20N2O2.CH4O.CH4.ClH/c31-20-27(23-11-5-2-6-12-23)29-26(19-30-17-7-8-18-30)28(32)24-13-15-25(16-14-24)33-21-22-9-3-1-4-10-22;14-12(9-15-7-1-2-8-15)13(17)10-3-5-11(16)6-4-10;1-2;;/h1-6,9-16,26-29,31-32H,7-8,17-21H2;3-6,12-13,16-17H,1-2,7-9,14H2;2H,1H3;1H4;1H/t26-,27?,28-;12-,13-;;;/m11.../s1
• InChIKey: SSVWWJQTAPUDOI-PSELWSRHSA-N
• XLogP: 5.60
• TPSA: 154.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.45
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-2-amino-1-hydroxy-3-pyrrolidin-1-ylpropyl]phenol;(1R,2R)-2-[(2-hydroxy-1-phenylethyl)amino]-1-(4-phenylmethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;methane;methanol;hydrochloride?

The IUPAC name of 4-[(1R,2R)-2-amino-1-hydroxy-3-pyrrolidin-1-ylpropyl]phenol;(1R,2R)-2-[(2-hydroxy-1-phenylethyl)amino]-1-(4-phenylmethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;methane;methanol;hydrochloride (CID 158158004) is 4-[(1R,2R)-2-amino-1-hydroxy-3-pyrrolidin-1-ylpropyl]phenol;(1R,2R)-2-[(2-hydroxy-1-phenylethyl)amino]-1-(4-phenylmethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;methane;methanol;hydrochloride.

What is the SMILES notation for 4-[(1R,2R)-2-amino-1-hydroxy-3-pyrrolidin-1-ylpropyl]phenol;(1R,2R)-2-[(2-hydroxy-1-phenylethyl)amino]-1-(4-phenylmethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;methane;methanol;hydrochloride?

The canonical SMILES for 4-[(1R,2R)-2-amino-1-hydroxy-3-pyrrolidin-1-ylpropyl]phenol;(1R,2R)-2-[(2-hydroxy-1-phenylethyl)amino]-1-(4-phenylmethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;methane;methanol;hydrochloride is C.CO.Cl.N[C@H](CN1CCCC1)[C@H](O)c1ccc(O)cc1.OCC(N[C@H](CN1CCCC1)[C@H](O)c1ccc(OCc2ccccc2)cc1)c1ccccc1.

What is the InChIKey of 4-[(1R,2R)-2-amino-1-hydroxy-3-pyrrolidin-1-ylpropyl]phenol;(1R,2R)-2-[(2-hydroxy-1-phenylethyl)amino]-1-(4-phenylmethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;methane;methanol;hydrochloride?

The InChIKey is SSVWWJQTAPUDOI-PSELWSRHSA-N. The full InChI is InChI=1S/C28H34N2O3.C13H20N2O2.CH4O.CH4.ClH/c31-20-27(23-11-5-2-6-12-23)29-26(19-30-17-7-8-18-30)28(32)24-13-15-25(16-14-24)33-21-22-9-3-1-4-10-22;14-12(9-15-7-1-2-8-15)13(17)10-3-5-11(16)6-4-10;1-2;;/h1-6,9-16,26-29,31-32H,7-8,17-21H2;3-6,12-13,16-17H,1-2,7-9,14H2;2H,1H3;1H4;1H/t26-,27?,28-;12-,13-;;;/m11.../s1.

What are the key properties of 4-[(1R,2R)-2-amino-1-hydroxy-3-pyrrolidin-1-ylpropyl]phenol;(1R,2R)-2-[(2-hydroxy-1-phenylethyl)amino]-1-(4-phenylmethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;methane;methanol;hydrochloride?

4-[(1R,2R)-2-amino-1-hydroxy-3-pyrrolidin-1-ylpropyl]phenol;(1R,2R)-2-[(2-hydroxy-1-phenylethyl)amino]-1-(4-phenylmethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;methane;methanol;hydrochloride has a molecular weight of 767.45 g/mol, XLogP of 5.60, 15 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,2R)-2-amino-1-hydroxy-3-pyrrolidin-1-ylpropyl]phenol;(1R,2R)-2-[(2-hydroxy-1-phenylethyl)amino]-1-(4-phenylmethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;methane;methanol;hydrochloride is sourced from PubChem (CID 158158004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).