tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(4-pyrrol-1-ylphenoxy)methyl]pyrrolidine-1-carboxylate;1-[4-[[(2R)-pyrrolidin-2-yl]methoxy]phenyl]pyrrole;4-pyrrol-1-ylphenol;hydrochloride

C62H79ClN6O10S — CID 158709369

About tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(4-pyrrol-1-ylphenoxy)methyl]pyrrolidine-1-carboxylate;1-[4-[[(2R)-pyrrolidin-2-yl]methoxy]phenyl]pyrrole;4-pyrrol-1-ylphenol;hydrochloride

tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(4-pyrrol-1-ylphenoxy)methyl]pyrrolidine-1-carboxylate;1-[4-[[(2R)-pyrrolidin-2-yl]methoxy]phenyl]pyrrole;4-pyrrol-1-ylphenol;hydrochloride (PubChem CID 158709369) has the molecular formula C62H79ClN6O10S and a molecular weight of 1135.87 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(4-pyrrol-1-ylphenoxy)methyl]pyrrolidine-1-carboxylate;1-[4-[[(2R)-pyrrolidin-2-yl]methoxy]phenyl]pyrrole;4-pyrrol-1-ylphenol;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(4-pyrrol-1-ylphenoxy)methyl]pyrrolidine-1-carboxylate;1-[4-[[(2R)-pyrrolidin-2-yl]methoxy]phenyl]pyrrole;4-pyrrol-1-ylphenol;hydrochloride
• PubChem CID: 158709369
• Molecular Formula: C62H79ClN6O10S
• Molecular Weight: 1135.87 g/mol
• Exact Mass: 1134.53
• IUPAC Name: tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(4-pyrrol-1-ylphenoxy)methyl]pyrrolidine-1-carboxylate;1-[4-[[(2R)-pyrrolidin-2-yl]methoxy]phenyl]pyrrole;4-pyrrol-1-ylphenol;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H]1COc1ccc(-n2cccc2)cc1.Cc1ccc(S(=O)(=O)OC[C@H]2CCCN2C(=O)OC(C)(C)C)cc1.Cl.Oc1ccc(-n2cccc2)cc1.c1ccn(-c2ccc(OC[C@H]3CCCN3)cc2)c1
• InChI: InChI=1S/C20H26N2O3.C17H25NO5S.C15H18N2O.C10H9NO.ClH/c1-20(2,3)25-19(23)22-14-6-7-17(22)15-24-18-10-8-16(9-11-18)21-12-4-5-13-21;1-13-7-9-15(10-8-13)24(20,21)22-12-14-6-5-11-18(14)16(19)23-17(2,3)4;1-2-11-17(10-1)14-5-7-15(8-6-14)18-12-13-4-3-9-16-13;12-10-5-3-9(4-6-10)11-7-1-2-8-11;/h4-5,8-13,17H,6-7,14-15H2,1-3H3;7-10,14H,5-6,11-12H2,1-4H3;1-2,5-8,10-11,13,16H,3-4,9,12H2;1-8,12H;1H/t17-;14-;13-;;/m111../s1
• InChIKey: LLZRDEQNIUTLRX-KGIWZONUSA-N
• XLogP: 12.57
• TPSA: 167.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1135.87
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(4-pyrrol-1-ylphenoxy)methyl]pyrrolidine-1-carboxylate;1-[4-[[(2R)-pyrrolidin-2-yl]methoxy]phenyl]pyrrole;4-pyrrol-1-ylphenol;hydrochloride?

The IUPAC name of tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(4-pyrrol-1-ylphenoxy)methyl]pyrrolidine-1-carboxylate;1-[4-[[(2R)-pyrrolidin-2-yl]methoxy]phenyl]pyrrole;4-pyrrol-1-ylphenol;hydrochloride (CID 158709369) is tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(4-pyrrol-1-ylphenoxy)methyl]pyrrolidine-1-carboxylate;1-[4-[[(2R)-pyrrolidin-2-yl]methoxy]phenyl]pyrrole;4-pyrrol-1-ylphenol;hydrochloride.

What is the SMILES notation for tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(4-pyrrol-1-ylphenoxy)methyl]pyrrolidine-1-carboxylate;1-[4-[[(2R)-pyrrolidin-2-yl]methoxy]phenyl]pyrrole;4-pyrrol-1-ylphenol;hydrochloride?

The canonical SMILES for tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(4-pyrrol-1-ylphenoxy)methyl]pyrrolidine-1-carboxylate;1-[4-[[(2R)-pyrrolidin-2-yl]methoxy]phenyl]pyrrole;4-pyrrol-1-ylphenol;hydrochloride is CC(C)(C)OC(=O)N1CCC[C@@H]1COc1ccc(-n2cccc2)cc1.Cc1ccc(S(=O)(=O)OC[C@H]2CCCN2C(=O)OC(C)(C)C)cc1.Cl.Oc1ccc(-n2cccc2)cc1.c1ccn(-c2ccc(OC[C@H]3CCCN3)cc2)c1.

What is the InChIKey of tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(4-pyrrol-1-ylphenoxy)methyl]pyrrolidine-1-carboxylate;1-[4-[[(2R)-pyrrolidin-2-yl]methoxy]phenyl]pyrrole;4-pyrrol-1-ylphenol;hydrochloride?

The InChIKey is LLZRDEQNIUTLRX-KGIWZONUSA-N. The full InChI is InChI=1S/C20H26N2O3.C17H25NO5S.C15H18N2O.C10H9NO.ClH/c1-20(2,3)25-19(23)22-14-6-7-17(22)15-24-18-10-8-16(9-11-18)21-12-4-5-13-21;1-13-7-9-15(10-8-13)24(20,21)22-12-14-6-5-11-18(14)16(19)23-17(2,3)4;1-2-11-17(10-1)14-5-7-15(8-6-14)18-12-13-4-3-9-16-13;12-10-5-3-9(4-6-10)11-7-1-2-8-11;/h4-5,8-13,17H,6-7,14-15H2,1-3H3;7-10,14H,5-6,11-12H2,1-4H3;1-2,5-8,10-11,13,16H,3-4,9,12H2;1-8,12H;1H/t17-;14-;13-;;/m111../s1.

What are the key properties of tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(4-pyrrol-1-ylphenoxy)methyl]pyrrolidine-1-carboxylate;1-[4-[[(2R)-pyrrolidin-2-yl]methoxy]phenyl]pyrrole;4-pyrrol-1-ylphenol;hydrochloride?

tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(4-pyrrol-1-ylphenoxy)methyl]pyrrolidine-1-carboxylate;1-[4-[[(2R)-pyrrolidin-2-yl]methoxy]phenyl]pyrrole;4-pyrrol-1-ylphenol;hydrochloride has a molecular weight of 1135.87 g/mol, XLogP of 12.57, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(4-pyrrol-1-ylphenoxy)methyl]pyrrolidine-1-carboxylate;1-[4-[[(2R)-pyrrolidin-2-yl]methoxy]phenyl]pyrrole;4-pyrrol-1-ylphenol;hydrochloride is sourced from PubChem (CID 158709369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).