(2R,3S)-2-amino-3-(4-fluorophenyl)-3-hydroxy-1-pyrrolidin-1-ylpropan-1-one;[(1S,2R)-2-amino-1-(4-fluorophenyl)-3-oxo-3-pyrrolidin-1-ylpropyl] acetate;tert-butyl N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxy-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate;[(1S,2R)-1-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-pyrrolidin-1-ylpropyl] acetate;methane;sulfane;dihydrochloride

C70H114Cl2F4N8O14S4 — CID 160518144

IUPAC(2R,3S)-2-amino-3-(4-fluorophenyl)-3-hydroxy-1-pyrrolidin-1-ylpropan-1-one;[(1S,2R)-2-amino-1-(4-fluorophenyl)-3-oxo-3-pyrrolidin-1-ylpropyl] acetate;tert-butyl N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxy-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate;[(1S,2R)-1-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-pyrrolidin-1-ylpropyl] acetate;methane;sulfane;dihydrochloride
SMILESC.C.C.C.CC(=O)O[C@@H](c1ccc(F)cc1)[C@@H](N)C(=O)N1CCCC1.CC(=O)O[C@@H](c1ccc(F)cc1)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC1.CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCCC1)[C@@H](O)c1ccc(F)cc1.Cl.Cl.N[C@@H](C(=O)N1CCCC1)[C@@H](O)c1ccc(F)cc1.S.S.S.S
InChIInChI=1S/C20H27FN2O5.C18H25FN2O4.C15H19FN2O3.C13H17FN2O2.4CH4.2ClH.4H2S/c1-13(24)27-17(14-7-9-15(21)10-8-14)16(18(25)23-11-5-6-12-23)22-19(26)28-20(2,3)4;1-18(2,3)25-17(24)20-14(16(23)21-10-4-5-11-21)15(22)12-6-8-13(19)9-7-12;1-10(19)21-14(11-4-6-12(16)7-5-11)13(17)15(20)18-8-2-3-9-18;14-10-5-3-9(4-6-10)12(17)11(15)13(18)16-7-1-2-8-16;;;;;;;;;;/h7-10,16-17H,5-6,11-12H2,1-4H3,(H,22,26);6-9,14-15,22H,4-5,10-11H2,1-3H3,(H,20,24);4-7,13-14H,2-3,8-9,17H2,1H3;3-6,11-12,17H,1-2,7-8,15H2;4*1H4;2*1H;4*1H2/t16-,17+;14-,15+;13-,14+;11-,12+;;;;;;;;;;/m1111........../s1
InChIKeyQZKMCODJLVJNSD-WZSRGBEWSA-N
MW1566.89 g/mol
LogP11.35
Rot. Bonds16

About (2R,3S)-2-amino-3-(4-fluorophenyl)-3-hydroxy-1-pyrrolidin-1-ylpropan-1-one;[(1S,2R)-2-amino-1-(4-fluorophenyl)-3-oxo-3-pyrrolidin-1-ylpropyl] acetate;tert-butyl N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxy-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate;[(1S,2R)-1-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-pyrrolidin-1-ylpropyl] acetate;methane;sulfane;dihydrochloride

(2R,3S)-2-amino-3-(4-fluorophenyl)-3-hydroxy-1-pyrrolidin-1-ylpropan-1-one;[(1S,2R)-2-amino-1-(4-fluorophenyl)-3-oxo-3-pyrrolidin-1-ylpropyl] acetate;tert-butyl N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxy-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate;[(1S,2R)-1-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-pyrrolidin-1-ylpropyl] acetate;methane;sulfane;dihydrochloride (PubChem CID 160518144) has the molecular formula C70H114Cl2F4N8O14S4 and a molecular weight of 1566.89 g/mol. Its IUPAC name is (2R,3S)-2-amino-3-(4-fluorophenyl)-3-hydroxy-1-pyrrolidin-1-ylpropan-1-one;[(1S,2R)-2-amino-1-(4-fluorophenyl)-3-oxo-3-pyrrolidin-1-ylpropyl] acetate;tert-butyl N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxy-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate;[(1S,2R)-1-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-pyrrolidin-1-ylpropyl] acetate;methane;sulfane;dihydrochloride.

Molecular Properties

Compound Name(2R,3S)-2-amino-3-(4-fluorophenyl)-3-hydroxy-1-pyrrolidin-1-ylpropan-1-one;[(1S,2R)-2-amino-1-(4-fluorophenyl)-3-oxo-3-pyrrolidin-1-ylpropyl] acetate;tert-butyl N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxy-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate;[(1S,2R)-1-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-pyrrolidin-1-ylpropyl] acetate;methane;sulfane;dihydrochloride
PubChem CID160518144
Molecular FormulaC70H114Cl2F4N8O14S4
Molecular Weight1566.89 g/mol
Exact Mass1564.67
IUPAC Name(2R,3S)-2-amino-3-(4-fluorophenyl)-3-hydroxy-1-pyrrolidin-1-ylpropan-1-one;[(1S,2R)-2-amino-1-(4-fluorophenyl)-3-oxo-3-pyrrolidin-1-ylpropyl] acetate;tert-butyl N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxy-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate;[(1S,2R)-1-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-pyrrolidin-1-ylpropyl] acetate;methane;sulfane;dihydrochloride
SMILESC.C.C.C.CC(=O)O[C@@H](c1ccc(F)cc1)[C@@H](N)C(=O)N1CCCC1.CC(=O)O[C@@H](c1ccc(F)cc1)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC1.CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCCC1)[C@@H](O)c1ccc(F)cc1.Cl.Cl.N[C@@H](C(=O)N1CCCC1)[C@@H](O)c1ccc(F)cc1.S.S.S.S
InChIInChI=1S/C20H27FN2O5.C18H25FN2O4.C15H19FN2O3.C13H17FN2O2.4CH4.2ClH.4H2S/c1-13(24)27-17(14-7-9-15(21)10-8-14)16(18(25)23-11-5-6-12-23)22-19(26)28-20(2,3)4;1-18(2,3)25-17(24)20-14(16(23)21-10-4-5-11-21)15(22)12-6-8-13(19)9-7-12;1-10(19)21-14(11-4-6-12(16)7-5-11)13(17)15(20)18-8-2-3-9-18;14-10-5-3-9(4-6-10)12(17)11(15)13(18)16-7-1-2-8-16;;;;;;;;;;/h7-10,16-17H,5-6,11-12H2,1-4H3,(H,22,26);6-9,14-15,22H,4-5,10-11H2,1-3H3,(H,20,24);4-7,13-14H,2-3,8-9,17H2,1H3;3-6,11-12,17H,1-2,7-8,15H2;4*1H4;2*1H;4*1H2/t16-,17+;14-,15+;13-,14+;11-,12+;;;;;;;;;;/m1111........../s1
InChIKeyQZKMCODJLVJNSD-WZSRGBEWSA-N
XLogP11.35
TPSA303.00 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001566.89
LogP ≤ 511.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2R,3S)-2-amino-3-(4-fluorophenyl)-3-hydroxy-1-pyrrolidin-1-ylpropan-1-one;[(1S,2R)-2-amino-1-(4-fluorophenyl)-3-oxo-3-pyrrolidin-1-ylpropyl] acetate;tert-butyl N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxy-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate;[(1S,2R)-1-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-pyrrolidin-1-ylpropyl] acetate;methane;sulfane;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-amino-3-(4-fluorophenyl)-3-hydroxy-1-pyrrolidin-1-ylpropan-1-one;[(1S,2R)-2-amino-1-(4-fluorophenyl)-3-oxo-3-pyrrolidin-1-ylpropyl] acetate;tert-butyl N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxy-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate;[(1S,2R)-1-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-pyrrolidin-1-ylpropyl] acetate;methane;sulfane;dihydrochloride?
The IUPAC name of (2R,3S)-2-amino-3-(4-fluorophenyl)-3-hydroxy-1-pyrrolidin-1-ylpropan-1-one;[(1S,2R)-2-amino-1-(4-fluorophenyl)-3-oxo-3-pyrrolidin-1-ylpropyl] acetate;tert-butyl N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxy-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate;[(1S,2R)-1-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-pyrrolidin-1-ylpropyl] acetate;methane;sulfane;dihydrochloride (CID 160518144) is (2R,3S)-2-amino-3-(4-fluorophenyl)-3-hydroxy-1-pyrrolidin-1-ylpropan-1-one;[(1S,2R)-2-amino-1-(4-fluorophenyl)-3-oxo-3-pyrrolidin-1-ylpropyl] acetate;tert-butyl N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxy-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate;[(1S,2R)-1-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-pyrrolidin-1-ylpropyl] acetate;methane;sulfane;dihydrochloride.
What is the SMILES notation for (2R,3S)-2-amino-3-(4-fluorophenyl)-3-hydroxy-1-pyrrolidin-1-ylpropan-1-one;[(1S,2R)-2-amino-1-(4-fluorophenyl)-3-oxo-3-pyrrolidin-1-ylpropyl] acetate;tert-butyl N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxy-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate;[(1S,2R)-1-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-pyrrolidin-1-ylpropyl] acetate;methane;sulfane;dihydrochloride?
The canonical SMILES for (2R,3S)-2-amino-3-(4-fluorophenyl)-3-hydroxy-1-pyrrolidin-1-ylpropan-1-one;[(1S,2R)-2-amino-1-(4-fluorophenyl)-3-oxo-3-pyrrolidin-1-ylpropyl] acetate;tert-butyl N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxy-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate;[(1S,2R)-1-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-pyrrolidin-1-ylpropyl] acetate;methane;sulfane;dihydrochloride is C.C.C.C.CC(=O)O[C@@H](c1ccc(F)cc1)[C@@H](N)C(=O)N1CCCC1.CC(=O)O[C@@H](c1ccc(F)cc1)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC1.CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCCC1)[C@@H](O)c1ccc(F)cc1.Cl.Cl.N[C@@H](C(=O)N1CCCC1)[C@@H](O)c1ccc(F)cc1.S.S.S.S.
What is the InChIKey of (2R,3S)-2-amino-3-(4-fluorophenyl)-3-hydroxy-1-pyrrolidin-1-ylpropan-1-one;[(1S,2R)-2-amino-1-(4-fluorophenyl)-3-oxo-3-pyrrolidin-1-ylpropyl] acetate;tert-butyl N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxy-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate;[(1S,2R)-1-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-pyrrolidin-1-ylpropyl] acetate;methane;sulfane;dihydrochloride?
The InChIKey is QZKMCODJLVJNSD-WZSRGBEWSA-N. The full InChI is InChI=1S/C20H27FN2O5.C18H25FN2O4.C15H19FN2O3.C13H17FN2O2.4CH4.2ClH.4H2S/c1-13(24)27-17(14-7-9-15(21)10-8-14)16(18(25)23-11-5-6-12-23)22-19(26)28-20(2,3)4;1-18(2,3)25-17(24)20-14(16(23)21-10-4-5-11-21)15(22)12-6-8-13(19)9-7-12;1-10(19)21-14(11-4-6-12(16)7-5-11)13(17)15(20)18-8-2-3-9-18;14-10-5-3-9(4-6-10)12(17)11(15)13(18)16-7-1-2-8-16;;;;;;;;;;/h7-10,16-17H,5-6,11-12H2,1-4H3,(H,22,26);6-9,14-15,22H,4-5,10-11H2,1-3H3,(H,20,24);4-7,13-14H,2-3,8-9,17H2,1H3;3-6,11-12,17H,1-2,7-8,15H2;4*1H4;2*1H;4*1H2/t16-,17+;14-,15+;13-,14+;11-,12+;;;;;;;;;;/m1111........../s1.
What are the key properties of (2R,3S)-2-amino-3-(4-fluorophenyl)-3-hydroxy-1-pyrrolidin-1-ylpropan-1-one;[(1S,2R)-2-amino-1-(4-fluorophenyl)-3-oxo-3-pyrrolidin-1-ylpropyl] acetate;tert-butyl N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxy-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate;[(1S,2R)-1-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-pyrrolidin-1-ylpropyl] acetate;methane;sulfane;dihydrochloride?
(2R,3S)-2-amino-3-(4-fluorophenyl)-3-hydroxy-1-pyrrolidin-1-ylpropan-1-one;[(1S,2R)-2-amino-1-(4-fluorophenyl)-3-oxo-3-pyrrolidin-1-ylpropyl] acetate;tert-butyl N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxy-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate;[(1S,2R)-1-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-pyrrolidin-1-ylpropyl] acetate;methane;sulfane;dihydrochloride has a molecular weight of 1566.89 g/mol, XLogP of 11.35, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-amino-3-(4-fluorophenyl)-3-hydroxy-1-pyrrolidin-1-ylpropan-1-one;[(1S,2R)-2-amino-1-(4-fluorophenyl)-3-oxo-3-pyrrolidin-1-ylpropyl] acetate;tert-butyl N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxy-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate;[(1S,2R)-1-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-pyrrolidin-1-ylpropyl] acetate;methane;sulfane;dihydrochloride is sourced from PubChem (CID 160518144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).