tert-butyl 3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate;methane;2,2,2-trifluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride

C51H93ClF6N8O14 — CID 158913523

About tert-butyl 3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate;methane;2,2,2-trifluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride

tert-butyl 3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate;methane;2,2,2-trifluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride (PubChem CID 158913523) has the molecular formula C51H93ClF6N8O14 and a molecular weight of 1191.79 g/mol. Its IUPAC name is tert-butyl 3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate;methane;2,2,2-trifluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate;methane;2,2,2-trifluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride
• PubChem CID: 158913523
• Molecular Formula: C51H93ClF6N8O14
• Molecular Weight: 1191.79 g/mol
• Exact Mass: 1190.64
• IUPAC Name: tert-butyl 3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate;methane;2,2,2-trifluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride
• SMILES: C.C.C.C.CC(C)(C)OC(=O)N1CC(O)C(CN)C1.CC(C)(C)OC(=O)N1CC(O)C(CNC(=O)C(F)(F)F)C1.CC(C)(C)OC(=O)N1CC(O)C(CNC(=O)OCc2ccccc2)C1.Cl.O=C(NCC1CNCC1O)C(F)(F)F
• InChI: InChI=1S/C18H26N2O5.C12H19F3N2O4.C10H20N2O3.C7H11F3N2O2.4CH4.ClH/c1-18(2,3)25-17(23)20-10-14(15(21)11-20)9-19-16(22)24-12-13-7-5-4-6-8-13;1-11(2,3)21-10(20)17-5-7(8(18)6-17)4-16-9(19)12(13,14)15;1-10(2,3)15-9(14)12-5-7(4-11)8(13)6-12;8-7(9,10)6(14)12-2-4-1-11-3-5(4)13;;;;;/h4-8,14-15,21H,9-12H2,1-3H3,(H,19,22);7-8,18H,4-6H2,1-3H3,(H,16,19);7-8,13H,4-6,11H2,1-3H3;4-5,11,13H,1-3H2,(H,12,14);4*1H4;1H
• InChIKey: KSVZNDXILYCQCJ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 304.12 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1191.79
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate;methane;2,2,2-trifluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride?

The IUPAC name of tert-butyl 3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate;methane;2,2,2-trifluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride (CID 158913523) is tert-butyl 3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate;methane;2,2,2-trifluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride.

What is the SMILES notation for tert-butyl 3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate;methane;2,2,2-trifluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride?

The canonical SMILES for tert-butyl 3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate;methane;2,2,2-trifluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride is C.C.C.C.CC(C)(C)OC(=O)N1CC(O)C(CN)C1.CC(C)(C)OC(=O)N1CC(O)C(CNC(=O)C(F)(F)F)C1.CC(C)(C)OC(=O)N1CC(O)C(CNC(=O)OCc2ccccc2)C1.Cl.O=C(NCC1CNCC1O)C(F)(F)F.

What is the InChIKey of tert-butyl 3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate;methane;2,2,2-trifluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride?

The InChIKey is KSVZNDXILYCQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5.C12H19F3N2O4.C10H20N2O3.C7H11F3N2O2.4CH4.ClH/c1-18(2,3)25-17(23)20-10-14(15(21)11-20)9-19-16(22)24-12-13-7-5-4-6-8-13;1-11(2,3)21-10(20)17-5-7(8(18)6-17)4-16-9(19)12(13,14)15;1-10(2,3)15-9(14)12-5-7(4-11)8(13)6-12;8-7(9,10)6(14)12-2-4-1-11-3-5(4)13;;;;;/h4-8,14-15,21H,9-12H2,1-3H3,(H,19,22);7-8,18H,4-6H2,1-3H3,(H,16,19);7-8,13H,4-6,11H2,1-3H3;4-5,11,13H,1-3H2,(H,12,14);4*1H4;1H.

What are the key properties of tert-butyl 3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate;methane;2,2,2-trifluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride?

tert-butyl 3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate;methane;2,2,2-trifluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride has a molecular weight of 1191.79 g/mol, XLogP of 5.42, 9 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate;methane;2,2,2-trifluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride is sourced from PubChem (CID 158913523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).