benzyl (3R,4R)-3-amino-4-fluoropyrrolidine-1-carboxylate;benzyl (3R,4R)-3-azido-4-fluoropyrrolidine-1-carboxylate;benzyl (3R,4R)-3-azido-4-hydroxypyrrolidine-1-carboxylate;benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3R,4R)-3-fluoro-4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;2,5-dihydro-1H-pyrrole;N-[(3R,4R)-4-fluoropyrrolidin-3-yl]-4-methyl-6-morpholin-4-ylpyrimidin-2-amine

C98H121F4N23O16 — CID 161104793

IUPACbenzyl (3R,4R)-3-amino-4-fluoropyrrolidine-1-carboxylate;benzyl (3R,4R)-3-azido-4-fluoropyrrolidine-1-carboxylate;benzyl (3R,4R)-3-azido-4-hydroxypyrrolidine-1-carboxylate;benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3R,4R)-3-fluoro-4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;2,5-dihydro-1H-pyrrole;N-[(3R,4R)-4-fluoropyrrolidin-3-yl]-4-methyl-6-morpholin-4-ylpyrimidin-2-amine
SMILESC1=CCNC1.Cc1cc(N2CCOCC2)nc(N[C@@H]2CN(C(=O)OCc3ccccc3)C[C@H]2F)n1.Cc1cc(N2CCOCC2)nc(N[C@@H]2CNC[C@H]2F)n1.N[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1F.O=C(OCc1ccccc1)N1CC2OC2C1.O=C(OCc1ccccc1)N1CC=CC1.[N-]=[N+]=N[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1F.[N-]=[N+]=N[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1O
InChIInChI=1S/C21H26FN5O3.C13H20FN5O.C12H13FN4O2.C12H15FN2O2.C12H14N4O3.C12H13NO3.C12H13NO2.C4H7N/c1-15-11-19(26-7-9-29-10-8-26)25-20(23-15)24-18-13-27(12-17(18)22)21(28)30-14-16-5-3-2-4-6-16;1-9-6-12(19-2-4-20-5-3-19)18-13(16-9)17-11-8-15-7-10(11)14;13-10-6-17(7-11(10)15-16-14)12(18)19-8-9-4-2-1-3-5-9;13-10-6-15(7-11(10)14)12(16)17-8-9-4-2-1-3-5-9;13-15-14-10-6-16(7-11(10)17)12(18)19-8-9-4-2-1-3-5-9;14-12(13-6-10-11(7-13)16-10)15-8-9-4-2-1-3-5-9;14-12(13-8-4-5-9-13)15-10-11-6-2-1-3-7-11;1-2-4-5-3-1/h2-6,11,17-18H,7-10,12-14H2,1H3,(H,23,24,25);6,10-11,15H,2-5,7-8H2,1H3,(H,16,17,18);1-5,10-11H,6-8H2;1-5,10-11H,6-8,14H2;1-5,10-11,17H,6-8H2;1-5,10-11H,6-8H2;1-7H,8-10H2;1-2,5H,3-4H2/t17-,18-;4*10-,11-;;;/m11111.../s1
InChIKeyUIXDMRGBQZCQET-FHWYJIIFSA-N
MW1953.18 g/mol
LogP12.12
Rot. Bonds20

About benzyl (3R,4R)-3-amino-4-fluoropyrrolidine-1-carboxylate;benzyl (3R,4R)-3-azido-4-fluoropyrrolidine-1-carboxylate;benzyl (3R,4R)-3-azido-4-hydroxypyrrolidine-1-carboxylate;benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3R,4R)-3-fluoro-4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;2,5-dihydro-1H-pyrrole;N-[(3R,4R)-4-fluoropyrrolidin-3-yl]-4-methyl-6-morpholin-4-ylpyrimidin-2-amine

benzyl (3R,4R)-3-amino-4-fluoropyrrolidine-1-carboxylate;benzyl (3R,4R)-3-azido-4-fluoropyrrolidine-1-carboxylate;benzyl (3R,4R)-3-azido-4-hydroxypyrrolidine-1-carboxylate;benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3R,4R)-3-fluoro-4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;2,5-dihydro-1H-pyrrole;N-[(3R,4R)-4-fluoropyrrolidin-3-yl]-4-methyl-6-morpholin-4-ylpyrimidin-2-amine (PubChem CID 161104793) has the molecular formula C98H121F4N23O16 and a molecular weight of 1953.18 g/mol. Its IUPAC name is benzyl (3R,4R)-3-amino-4-fluoropyrrolidine-1-carboxylate;benzyl (3R,4R)-3-azido-4-fluoropyrrolidine-1-carboxylate;benzyl (3R,4R)-3-azido-4-hydroxypyrrolidine-1-carboxylate;benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3R,4R)-3-fluoro-4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;2,5-dihydro-1H-pyrrole;N-[(3R,4R)-4-fluoropyrrolidin-3-yl]-4-methyl-6-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound Namebenzyl (3R,4R)-3-amino-4-fluoropyrrolidine-1-carboxylate;benzyl (3R,4R)-3-azido-4-fluoropyrrolidine-1-carboxylate;benzyl (3R,4R)-3-azido-4-hydroxypyrrolidine-1-carboxylate;benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3R,4R)-3-fluoro-4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;2,5-dihydro-1H-pyrrole;N-[(3R,4R)-4-fluoropyrrolidin-3-yl]-4-methyl-6-morpholin-4-ylpyrimidin-2-amine
PubChem CID161104793
Molecular FormulaC98H121F4N23O16
Molecular Weight1953.18 g/mol
Exact Mass1951.93
IUPAC Namebenzyl (3R,4R)-3-amino-4-fluoropyrrolidine-1-carboxylate;benzyl (3R,4R)-3-azido-4-fluoropyrrolidine-1-carboxylate;benzyl (3R,4R)-3-azido-4-hydroxypyrrolidine-1-carboxylate;benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3R,4R)-3-fluoro-4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;2,5-dihydro-1H-pyrrole;N-[(3R,4R)-4-fluoropyrrolidin-3-yl]-4-methyl-6-morpholin-4-ylpyrimidin-2-amine
SMILESC1=CCNC1.Cc1cc(N2CCOCC2)nc(N[C@@H]2CN(C(=O)OCc3ccccc3)C[C@H]2F)n1.Cc1cc(N2CCOCC2)nc(N[C@@H]2CNC[C@H]2F)n1.N[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1F.O=C(OCc1ccccc1)N1CC2OC2C1.O=C(OCc1ccccc1)N1CC=CC1.[N-]=[N+]=N[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1F.[N-]=[N+]=N[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1O
InChIInChI=1S/C21H26FN5O3.C13H20FN5O.C12H13FN4O2.C12H15FN2O2.C12H14N4O3.C12H13NO3.C12H13NO2.C4H7N/c1-15-11-19(26-7-9-29-10-8-26)25-20(23-15)24-18-13-27(12-17(18)22)21(28)30-14-16-5-3-2-4-6-16;1-9-6-12(19-2-4-20-5-3-19)18-13(16-9)17-11-8-15-7-10(11)14;13-10-6-17(7-11(10)15-16-14)12(18)19-8-9-4-2-1-3-5-9;13-10-6-15(7-11(10)14)12(16)17-8-9-4-2-1-3-5-9;13-15-14-10-6-16(7-11(10)17)12(18)19-8-9-4-2-1-3-5-9;14-12(13-6-10-11(7-13)16-10)15-8-9-4-2-1-3-5-9;14-12(13-8-4-5-9-13)15-10-11-6-2-1-3-7-11;1-2-4-5-3-1/h2-6,11,17-18H,7-10,12-14H2,1H3,(H,23,24,25);6,10-11,15H,2-5,7-8H2,1H3,(H,16,17,18);1-5,10-11H,6-8H2;1-5,10-11H,6-8,14H2;1-5,10-11,17H,6-8H2;1-5,10-11H,6-8H2;1-7H,8-10H2;1-2,5H,3-4H2/t17-,18-;4*10-,11-;;;/m11111.../s1
InChIKeyUIXDMRGBQZCQET-FHWYJIIFSA-N
XLogP12.12
TPSA458.16 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds20
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001953.18
LogP ≤ 512.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl (3R,4R)-3-amino-4-fluoropyrrolidine-1-carboxylate;benzyl (3R,4R)-3-azido-4-fluoropyrrolidine-1-carboxylate;benzyl (3R,4R)-3-azido-4-hydroxypyrrolidine-1-carboxylate;benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3R,4R)-3-fluoro-4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;2,5-dihydro-1H-pyrrole;N-[(3R,4R)-4-fluoropyrrolidin-3-yl]-4-methyl-6-morpholin-4-ylpyrimidin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-chloro-4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;2,4-dichloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;[(2S)-1-methylpyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;hydrochloride
CID 167645214
CID 157166914
CID 157166914
CID 161783348
CID 161783348
benzyl 4-[3-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;benzyl 2-(isocyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 167547633

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4R)-3-amino-4-fluoropyrrolidine-1-carboxylate;benzyl (3R,4R)-3-azido-4-fluoropyrrolidine-1-carboxylate;benzyl (3R,4R)-3-azido-4-hydroxypyrrolidine-1-carboxylate;benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3R,4R)-3-fluoro-4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;2,5-dihydro-1H-pyrrole;N-[(3R,4R)-4-fluoropyrrolidin-3-yl]-4-methyl-6-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of benzyl (3R,4R)-3-amino-4-fluoropyrrolidine-1-carboxylate;benzyl (3R,4R)-3-azido-4-fluoropyrrolidine-1-carboxylate;benzyl (3R,4R)-3-azido-4-hydroxypyrrolidine-1-carboxylate;benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3R,4R)-3-fluoro-4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;2,5-dihydro-1H-pyrrole;N-[(3R,4R)-4-fluoropyrrolidin-3-yl]-4-methyl-6-morpholin-4-ylpyrimidin-2-amine (CID 161104793) is benzyl (3R,4R)-3-amino-4-fluoropyrrolidine-1-carboxylate;benzyl (3R,4R)-3-azido-4-fluoropyrrolidine-1-carboxylate;benzyl (3R,4R)-3-azido-4-hydroxypyrrolidine-1-carboxylate;benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3R,4R)-3-fluoro-4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;2,5-dihydro-1H-pyrrole;N-[(3R,4R)-4-fluoropyrrolidin-3-yl]-4-methyl-6-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for benzyl (3R,4R)-3-amino-4-fluoropyrrolidine-1-carboxylate;benzyl (3R,4R)-3-azido-4-fluoropyrrolidine-1-carboxylate;benzyl (3R,4R)-3-azido-4-hydroxypyrrolidine-1-carboxylate;benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3R,4R)-3-fluoro-4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;2,5-dihydro-1H-pyrrole;N-[(3R,4R)-4-fluoropyrrolidin-3-yl]-4-methyl-6-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for benzyl (3R,4R)-3-amino-4-fluoropyrrolidine-1-carboxylate;benzyl (3R,4R)-3-azido-4-fluoropyrrolidine-1-carboxylate;benzyl (3R,4R)-3-azido-4-hydroxypyrrolidine-1-carboxylate;benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3R,4R)-3-fluoro-4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;2,5-dihydro-1H-pyrrole;N-[(3R,4R)-4-fluoropyrrolidin-3-yl]-4-methyl-6-morpholin-4-ylpyrimidin-2-amine is C1=CCNC1.Cc1cc(N2CCOCC2)nc(N[C@@H]2CN(C(=O)OCc3ccccc3)C[C@H]2F)n1.Cc1cc(N2CCOCC2)nc(N[C@@H]2CNC[C@H]2F)n1.N[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1F.O=C(OCc1ccccc1)N1CC2OC2C1.O=C(OCc1ccccc1)N1CC=CC1.[N-]=[N+]=N[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1F.[N-]=[N+]=N[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1O.
What is the InChIKey of benzyl (3R,4R)-3-amino-4-fluoropyrrolidine-1-carboxylate;benzyl (3R,4R)-3-azido-4-fluoropyrrolidine-1-carboxylate;benzyl (3R,4R)-3-azido-4-hydroxypyrrolidine-1-carboxylate;benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3R,4R)-3-fluoro-4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;2,5-dihydro-1H-pyrrole;N-[(3R,4R)-4-fluoropyrrolidin-3-yl]-4-methyl-6-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is UIXDMRGBQZCQET-FHWYJIIFSA-N. The full InChI is InChI=1S/C21H26FN5O3.C13H20FN5O.C12H13FN4O2.C12H15FN2O2.C12H14N4O3.C12H13NO3.C12H13NO2.C4H7N/c1-15-11-19(26-7-9-29-10-8-26)25-20(23-15)24-18-13-27(12-17(18)22)21(28)30-14-16-5-3-2-4-6-16;1-9-6-12(19-2-4-20-5-3-19)18-13(16-9)17-11-8-15-7-10(11)14;13-10-6-17(7-11(10)15-16-14)12(18)19-8-9-4-2-1-3-5-9;13-10-6-15(7-11(10)14)12(16)17-8-9-4-2-1-3-5-9;13-15-14-10-6-16(7-11(10)17)12(18)19-8-9-4-2-1-3-5-9;14-12(13-6-10-11(7-13)16-10)15-8-9-4-2-1-3-5-9;14-12(13-8-4-5-9-13)15-10-11-6-2-1-3-7-11;1-2-4-5-3-1/h2-6,11,17-18H,7-10,12-14H2,1H3,(H,23,24,25);6,10-11,15H,2-5,7-8H2,1H3,(H,16,17,18);1-5,10-11H,6-8H2;1-5,10-11H,6-8,14H2;1-5,10-11,17H,6-8H2;1-5,10-11H,6-8H2;1-7H,8-10H2;1-2,5H,3-4H2/t17-,18-;4*10-,11-;;;/m11111.../s1.
What are the key properties of benzyl (3R,4R)-3-amino-4-fluoropyrrolidine-1-carboxylate;benzyl (3R,4R)-3-azido-4-fluoropyrrolidine-1-carboxylate;benzyl (3R,4R)-3-azido-4-hydroxypyrrolidine-1-carboxylate;benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3R,4R)-3-fluoro-4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;2,5-dihydro-1H-pyrrole;N-[(3R,4R)-4-fluoropyrrolidin-3-yl]-4-methyl-6-morpholin-4-ylpyrimidin-2-amine?
benzyl (3R,4R)-3-amino-4-fluoropyrrolidine-1-carboxylate;benzyl (3R,4R)-3-azido-4-fluoropyrrolidine-1-carboxylate;benzyl (3R,4R)-3-azido-4-hydroxypyrrolidine-1-carboxylate;benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3R,4R)-3-fluoro-4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;2,5-dihydro-1H-pyrrole;N-[(3R,4R)-4-fluoropyrrolidin-3-yl]-4-methyl-6-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 1953.18 g/mol, XLogP of 12.12, 20 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4R)-3-amino-4-fluoropyrrolidine-1-carboxylate;benzyl (3R,4R)-3-azido-4-fluoropyrrolidine-1-carboxylate;benzyl (3R,4R)-3-azido-4-hydroxypyrrolidine-1-carboxylate;benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3R,4R)-3-fluoro-4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;2,5-dihydro-1H-pyrrole;N-[(3R,4R)-4-fluoropyrrolidin-3-yl]-4-methyl-6-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 161104793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).