(3S,4R)-3-azido-1-benzyl-4-methylpyrrolidine;(3S,4R)-1-benzyl-4-methylpyrrolidin-3-amine;tert-butyl N-[(3R,4R)-1-benzyl-4-(3,4-difluoropyrrol-1-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-1-benzyl-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)pyrrolidin-3-yl]carbamate

C77H105F8N15O6 — CID 159479523

IUPAC(3S,4R)-3-azido-1-benzyl-4-methylpyrrolidine;(3S,4R)-1-benzyl-4-methylpyrrolidin-3-amine;tert-butyl N-[(3R,4R)-1-benzyl-4-(3,4-difluoropyrrol-1-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-1-benzyl-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1N1CC(F)(F)C(F)(F)C1.CC(C)(C)OC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1n1cc(F)c(F)c1.CC(C)(C)OC(=O)N[C@@H]1CNC[C@H]1n1cc(F)c(F)c1.C[C@@H]1CN(Cc2ccccc2)C[C@H]1N.C[C@@H]1CN(Cc2ccccc2)C[C@H]1N=[N+]=[N-]
InChIInChI=1S/C20H27F4N3O2.C20H25F2N3O2.C13H19F2N3O2.C12H16N4.C12H18N2/c1-18(2,3)29-17(28)25-15-10-26(9-14-7-5-4-6-8-14)11-16(15)27-12-19(21,22)20(23,24)13-27;1-20(2,3)27-19(26)23-17-12-24(9-14-7-5-4-6-8-14)13-18(17)25-10-15(21)16(22)11-25;1-13(2,3)20-12(19)17-10-4-16-5-11(10)18-6-8(14)9(15)7-18;1-10-7-16(9-12(10)14-15-13)8-11-5-3-2-4-6-11;1-10-7-14(9-12(10)13)8-11-5-3-2-4-6-11/h4-8,15-16H,9-13H2,1-3H3,(H,25,28);4-8,10-11,17-18H,9,12-13H2,1-3H3,(H,23,26);6-7,10-11,16H,4-5H2,1-3H3,(H,17,19);2-6,10,12H,7-9H2,1H3;2-6,10,12H,7-9,13H2,1H3/t15-,16-;17-,18-;10-,11-;2*10-,12-/m11111/s1
InChIKeyLWUZYCSHEBVARM-JUTFJYGTSA-N
MW1488.77 g/mol
LogP13.15
Rot. Bonds15

About (3S,4R)-3-azido-1-benzyl-4-methylpyrrolidine;(3S,4R)-1-benzyl-4-methylpyrrolidin-3-amine;tert-butyl N-[(3R,4R)-1-benzyl-4-(3,4-difluoropyrrol-1-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-1-benzyl-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)pyrrolidin-3-yl]carbamate

(3S,4R)-3-azido-1-benzyl-4-methylpyrrolidine;(3S,4R)-1-benzyl-4-methylpyrrolidin-3-amine;tert-butyl N-[(3R,4R)-1-benzyl-4-(3,4-difluoropyrrol-1-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-1-benzyl-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)pyrrolidin-3-yl]carbamate (PubChem CID 159479523) has the molecular formula C77H105F8N15O6 and a molecular weight of 1488.77 g/mol. Its IUPAC name is (3S,4R)-3-azido-1-benzyl-4-methylpyrrolidine;(3S,4R)-1-benzyl-4-methylpyrrolidin-3-amine;tert-butyl N-[(3R,4R)-1-benzyl-4-(3,4-difluoropyrrol-1-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-1-benzyl-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Name(3S,4R)-3-azido-1-benzyl-4-methylpyrrolidine;(3S,4R)-1-benzyl-4-methylpyrrolidin-3-amine;tert-butyl N-[(3R,4R)-1-benzyl-4-(3,4-difluoropyrrol-1-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-1-benzyl-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)pyrrolidin-3-yl]carbamate
PubChem CID159479523
Molecular FormulaC77H105F8N15O6
Molecular Weight1488.77 g/mol
Exact Mass1487.82
IUPAC Name(3S,4R)-3-azido-1-benzyl-4-methylpyrrolidine;(3S,4R)-1-benzyl-4-methylpyrrolidin-3-amine;tert-butyl N-[(3R,4R)-1-benzyl-4-(3,4-difluoropyrrol-1-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-1-benzyl-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1N1CC(F)(F)C(F)(F)C1.CC(C)(C)OC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1n1cc(F)c(F)c1.CC(C)(C)OC(=O)N[C@@H]1CNC[C@H]1n1cc(F)c(F)c1.C[C@@H]1CN(Cc2ccccc2)C[C@H]1N.C[C@@H]1CN(Cc2ccccc2)C[C@H]1N=[N+]=[N-]
InChIInChI=1S/C20H27F4N3O2.C20H25F2N3O2.C13H19F2N3O2.C12H16N4.C12H18N2/c1-18(2,3)29-17(28)25-15-10-26(9-14-7-5-4-6-8-14)11-16(15)27-12-19(21,22)20(23,24)13-27;1-20(2,3)27-19(26)23-17-12-24(9-14-7-5-4-6-8-14)13-18(17)25-10-15(21)16(22)11-25;1-13(2,3)20-12(19)17-10-4-16-5-11(10)18-6-8(14)9(15)7-18;1-10-7-16(9-12(10)14-15-13)8-11-5-3-2-4-6-11;1-10-7-14(9-12(10)13)8-11-5-3-2-4-6-11/h4-8,15-16H,9-13H2,1-3H3,(H,25,28);4-8,10-11,17-18H,9,12-13H2,1-3H3,(H,23,26);6-7,10-11,16H,4-5H2,1-3H3,(H,17,19);2-6,10,12H,7-9H2,1H3;2-6,10,12H,7-9,13H2,1H3/t15-,16-;17-,18-;10-,11-;2*10-,12-/m11111/s1
InChIKeyLWUZYCSHEBVARM-JUTFJYGTSA-N
XLogP13.15
TPSA227.86 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001488.77
LogP ≤ 513.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

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': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (3S,4R)-3-azido-1-benzyl-4-methylpyrrolidine;(3S,4R)-1-benzyl-4-methylpyrrolidin-3-amine;tert-butyl N-[(3R,4R)-1-benzyl-4-(3,4-difluoropyrrol-1-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-1-benzyl-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)pyrrolidin-3-yl]carbamate with MolForge

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Related Compounds

Tert-butyl 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride
CID 159589514
Tert-butyl 4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate;tert-butyl 4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate;tert-butyl pyrrole-1-carboxylate;4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 157267070
Bis(tert-butyl 4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate);tert-butyl pyrrole-1-carboxylate;4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene;methane
CID 161633573

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-azido-1-benzyl-4-methylpyrrolidine;(3S,4R)-1-benzyl-4-methylpyrrolidin-3-amine;tert-butyl N-[(3R,4R)-1-benzyl-4-(3,4-difluoropyrrol-1-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-1-benzyl-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of (3S,4R)-3-azido-1-benzyl-4-methylpyrrolidine;(3S,4R)-1-benzyl-4-methylpyrrolidin-3-amine;tert-butyl N-[(3R,4R)-1-benzyl-4-(3,4-difluoropyrrol-1-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-1-benzyl-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)pyrrolidin-3-yl]carbamate (CID 159479523) is (3S,4R)-3-azido-1-benzyl-4-methylpyrrolidine;(3S,4R)-1-benzyl-4-methylpyrrolidin-3-amine;tert-butyl N-[(3R,4R)-1-benzyl-4-(3,4-difluoropyrrol-1-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-1-benzyl-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for (3S,4R)-3-azido-1-benzyl-4-methylpyrrolidine;(3S,4R)-1-benzyl-4-methylpyrrolidin-3-amine;tert-butyl N-[(3R,4R)-1-benzyl-4-(3,4-difluoropyrrol-1-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-1-benzyl-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for (3S,4R)-3-azido-1-benzyl-4-methylpyrrolidine;(3S,4R)-1-benzyl-4-methylpyrrolidin-3-amine;tert-butyl N-[(3R,4R)-1-benzyl-4-(3,4-difluoropyrrol-1-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-1-benzyl-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1N1CC(F)(F)C(F)(F)C1.CC(C)(C)OC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1n1cc(F)c(F)c1.CC(C)(C)OC(=O)N[C@@H]1CNC[C@H]1n1cc(F)c(F)c1.C[C@@H]1CN(Cc2ccccc2)C[C@H]1N.C[C@@H]1CN(Cc2ccccc2)C[C@H]1N=[N+]=[N-].
What is the InChIKey of (3S,4R)-3-azido-1-benzyl-4-methylpyrrolidine;(3S,4R)-1-benzyl-4-methylpyrrolidin-3-amine;tert-butyl N-[(3R,4R)-1-benzyl-4-(3,4-difluoropyrrol-1-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-1-benzyl-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is LWUZYCSHEBVARM-JUTFJYGTSA-N. The full InChI is InChI=1S/C20H27F4N3O2.C20H25F2N3O2.C13H19F2N3O2.C12H16N4.C12H18N2/c1-18(2,3)29-17(28)25-15-10-26(9-14-7-5-4-6-8-14)11-16(15)27-12-19(21,22)20(23,24)13-27;1-20(2,3)27-19(26)23-17-12-24(9-14-7-5-4-6-8-14)13-18(17)25-10-15(21)16(22)11-25;1-13(2,3)20-12(19)17-10-4-16-5-11(10)18-6-8(14)9(15)7-18;1-10-7-16(9-12(10)14-15-13)8-11-5-3-2-4-6-11;1-10-7-14(9-12(10)13)8-11-5-3-2-4-6-11/h4-8,15-16H,9-13H2,1-3H3,(H,25,28);4-8,10-11,17-18H,9,12-13H2,1-3H3,(H,23,26);6-7,10-11,16H,4-5H2,1-3H3,(H,17,19);2-6,10,12H,7-9H2,1H3;2-6,10,12H,7-9,13H2,1H3/t15-,16-;17-,18-;10-,11-;2*10-,12-/m11111/s1.
What are the key properties of (3S,4R)-3-azido-1-benzyl-4-methylpyrrolidine;(3S,4R)-1-benzyl-4-methylpyrrolidin-3-amine;tert-butyl N-[(3R,4R)-1-benzyl-4-(3,4-difluoropyrrol-1-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-1-benzyl-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)pyrrolidin-3-yl]carbamate?
(3S,4R)-3-azido-1-benzyl-4-methylpyrrolidine;(3S,4R)-1-benzyl-4-methylpyrrolidin-3-amine;tert-butyl N-[(3R,4R)-1-benzyl-4-(3,4-difluoropyrrol-1-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-1-benzyl-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 1488.77 g/mol, XLogP of 13.15, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-azido-1-benzyl-4-methylpyrrolidine;(3S,4R)-1-benzyl-4-methylpyrrolidin-3-amine;tert-butyl N-[(3R,4R)-1-benzyl-4-(3,4-difluoropyrrol-1-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-1-benzyl-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 159479523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).