tert-butyl 3-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-3-[3-oxo-3-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrrolidine-1-carboxylate;(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride;(5R)-2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene;(5S)-2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene;phosphoryl trichloride

C95H114Cl4N11O11P — CID 167678833

About tert-butyl 3-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-3-[3-oxo-3-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrrolidine-1-carboxylate;(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride;(5R)-2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene;(5S)-2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene;phosphoryl trichloride

tert-butyl 3-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-3-[3-oxo-3-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrrolidine-1-carboxylate;(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride;(5R)-2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene;(5S)-2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene;phosphoryl trichloride (PubChem CID 167678833) has the molecular formula C95H114Cl4N11O11P and a molecular weight of 1758.81 g/mol. Its IUPAC name is tert-butyl 3-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-3-[3-oxo-3-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrrolidine-1-carboxylate;(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride;(5R)-2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene;(5S)-2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene;phosphoryl trichloride.

Molecular Properties

• Compound Name: tert-butyl 3-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-3-[3-oxo-3-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrrolidine-1-carboxylate;(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride;(5R)-2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene;(5S)-2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene;phosphoryl trichloride
• PubChem CID: 167678833
• Molecular Formula: C95H114Cl4N11O11P
• Molecular Weight: 1758.81 g/mol
• Exact Mass: 1755.72
• IUPAC Name: tert-butyl 3-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-3-[3-oxo-3-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrrolidine-1-carboxylate;(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride;(5R)-2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene;(5S)-2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene;phosphoryl trichloride
• SMILES: CC(C)(C)OC(=O)N1CCC(O)(CCC(=O)N2CCc3ccccc3[C@@H]2c2ccccc2)C1.CC(C)(C)OC(=O)N1CCC(O)(CN)C1.O=C(Cl)N1CCc2ccccc2[C@@H]1c1ccccc1.O=P(Cl)(Cl)Cl.c1ccc([C@H]2c3ccccc3CCN2C2=NC[C@@]3(CCNC3)O2)cc1.c1ccc([C@H]2c3ccccc3CCN2C2=NC[C@]3(CCNC3)O2)cc1
• InChI: InChI=1S/C27H34N2O4.2C21H23N3O.C16H14ClNO.C10H20N2O3.Cl3OP/c1-26(2,3)33-25(31)28-18-16-27(32,19-28)15-13-23(30)29-17-14-20-9-7-8-12-22(20)24(29)21-10-5-4-6-11-21;2*1-2-7-17(8-3-1)19-18-9-5-4-6-16(18)10-13-24(19)20-23-15-21(25-20)11-12-22-14-21;17-16(19)18-11-10-12-6-4-5-9-14(12)15(18)13-7-2-1-3-8-13;1-9(2,3)15-8(13)12-5-4-10(14,6-11)7-12;1-5(2,3)4/h4-12,24,32H,13-19H2,1-3H3;2*1-9,19,22H,10-15H2;1-9,15H,10-11H2;14H,4-7,11H2,1-3H3;/t24-,27?;19-,21+;19-,21-;15-;;/m0000../s1
• InChIKey: VFJMQTYTNVLZFF-VTQKAMJSSA-N
• XLogP: 16.94
• TPSA: 256.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1758.81
LogP ≤ 5	16.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-3-[3-oxo-3-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrrolidine-1-carboxylate;(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride;(5R)-2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene;(5S)-2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene;phosphoryl trichloride?

The IUPAC name of tert-butyl 3-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-3-[3-oxo-3-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrrolidine-1-carboxylate;(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride;(5R)-2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene;(5S)-2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene;phosphoryl trichloride (CID 167678833) is tert-butyl 3-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-3-[3-oxo-3-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrrolidine-1-carboxylate;(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride;(5R)-2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene;(5S)-2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene;phosphoryl trichloride.

What is the SMILES notation for tert-butyl 3-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-3-[3-oxo-3-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrrolidine-1-carboxylate;(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride;(5R)-2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene;(5S)-2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene;phosphoryl trichloride?

The canonical SMILES for tert-butyl 3-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-3-[3-oxo-3-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrrolidine-1-carboxylate;(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride;(5R)-2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene;(5S)-2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene;phosphoryl trichloride is CC(C)(C)OC(=O)N1CCC(O)(CCC(=O)N2CCc3ccccc3[C@@H]2c2ccccc2)C1.CC(C)(C)OC(=O)N1CCC(O)(CN)C1.O=C(Cl)N1CCc2ccccc2[C@@H]1c1ccccc1.O=P(Cl)(Cl)Cl.c1ccc([C@H]2c3ccccc3CCN2C2=NC[C@@]3(CCNC3)O2)cc1.c1ccc([C@H]2c3ccccc3CCN2C2=NC[C@]3(CCNC3)O2)cc1.

What is the InChIKey of tert-butyl 3-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-3-[3-oxo-3-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrrolidine-1-carboxylate;(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride;(5R)-2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene;(5S)-2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene;phosphoryl trichloride?

The InChIKey is VFJMQTYTNVLZFF-VTQKAMJSSA-N. The full InChI is InChI=1S/C27H34N2O4.2C21H23N3O.C16H14ClNO.C10H20N2O3.Cl3OP/c1-26(2,3)33-25(31)28-18-16-27(32,19-28)15-13-23(30)29-17-14-20-9-7-8-12-22(20)24(29)21-10-5-4-6-11-21;2*1-2-7-17(8-3-1)19-18-9-5-4-6-16(18)10-13-24(19)20-23-15-21(25-20)11-12-22-14-21;17-16(19)18-11-10-12-6-4-5-9-14(12)15(18)13-7-2-1-3-8-13;1-9(2,3)15-8(13)12-5-4-10(14,6-11)7-12;1-5(2,3)4/h4-12,24,32H,13-19H2,1-3H3;2*1-9,19,22H,10-15H2;1-9,15H,10-11H2;14H,4-7,11H2,1-3H3;/t24-,27?;19-,21+;19-,21-;15-;;/m0000../s1.

What are the key properties of tert-butyl 3-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-3-[3-oxo-3-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrrolidine-1-carboxylate;(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride;(5R)-2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene;(5S)-2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene;phosphoryl trichloride?

tert-butyl 3-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-3-[3-oxo-3-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrrolidine-1-carboxylate;(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride;(5R)-2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene;(5S)-2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene;phosphoryl trichloride has a molecular weight of 1758.81 g/mol, XLogP of 16.94, 8 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-3-[3-oxo-3-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrrolidine-1-carboxylate;(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride;(5R)-2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene;(5S)-2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene;phosphoryl trichloride is sourced from PubChem (CID 167678833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).