tert-butyl (2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-phenyl-2-propan-2-ylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-phenyl-5-propan-2-ylpyrrolidine-1-carboxylate;(2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine

C69H104N4O8 — CID 159695662

IUPACtert-butyl (2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-phenyl-2-propan-2-ylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-phenyl-5-propan-2-ylpyrrolidine-1-carboxylate;(2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine
SMILESCC(C)[C@@H]1C[C@@H](OCc2ccccc2)CN1.CC(C)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)OC(C)(C)C.CC(C)[C@@H]1C[C@H](c2ccccc2)CN1C(=O)OC(C)(C)C.CC(C)[C@H]1CC[C@@H](c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H29NO3.2C18H27NO2.C14H21NO/c1-14(2)17-11-16(22-13-15-9-7-6-8-10-15)12-20(17)18(21)23-19(3,4)5;1-13(2)16-11-15(14-9-7-6-8-10-14)12-19(16)17(20)21-18(3,4)5;1-13(2)15-11-12-16(14-9-7-6-8-10-14)19(15)17(20)21-18(3,4)5;1-11(2)14-8-13(9-15-14)16-10-12-6-4-3-5-7-12/h6-10,14,16-17H,11-13H2,1-5H3;2*6-10,13,15-16H,11-12H2,1-5H3;3-7,11,13-15H,8-10H2,1-2H3/t16-,17+;15-,16-;15-,16+;13-,14+/m1011/s1
InChIKeyMWYWPSWSDOUGSQ-NPDZNXDKSA-N
MW1117.61 g/mol
LogP16.05
Rot. Bonds12

About tert-butyl (2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-phenyl-2-propan-2-ylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-phenyl-5-propan-2-ylpyrrolidine-1-carboxylate;(2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine

tert-butyl (2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-phenyl-2-propan-2-ylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-phenyl-5-propan-2-ylpyrrolidine-1-carboxylate;(2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine (PubChem CID 159695662) has the molecular formula C69H104N4O8 and a molecular weight of 1117.61 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-phenyl-2-propan-2-ylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-phenyl-5-propan-2-ylpyrrolidine-1-carboxylate;(2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-phenyl-2-propan-2-ylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-phenyl-5-propan-2-ylpyrrolidine-1-carboxylate;(2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine
PubChem CID159695662
Molecular FormulaC69H104N4O8
Molecular Weight1117.61 g/mol
Exact Mass1116.79
IUPAC Nametert-butyl (2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-phenyl-2-propan-2-ylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-phenyl-5-propan-2-ylpyrrolidine-1-carboxylate;(2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine
SMILESCC(C)[C@@H]1C[C@@H](OCc2ccccc2)CN1.CC(C)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)OC(C)(C)C.CC(C)[C@@H]1C[C@H](c2ccccc2)CN1C(=O)OC(C)(C)C.CC(C)[C@H]1CC[C@@H](c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H29NO3.2C18H27NO2.C14H21NO/c1-14(2)17-11-16(22-13-15-9-7-6-8-10-15)12-20(17)18(21)23-19(3,4)5;1-13(2)16-11-15(14-9-7-6-8-10-14)12-19(16)17(20)21-18(3,4)5;1-13(2)15-11-12-16(14-9-7-6-8-10-14)19(15)17(20)21-18(3,4)5;1-11(2)14-8-13(9-15-14)16-10-12-6-4-3-5-7-12/h6-10,14,16-17H,11-13H2,1-5H3;2*6-10,13,15-16H,11-12H2,1-5H3;3-7,11,13-15H,8-10H2,1-2H3/t16-,17+;15-,16-;15-,16+;13-,14+/m1011/s1
InChIKeyMWYWPSWSDOUGSQ-NPDZNXDKSA-N
XLogP16.05
TPSA119.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001117.61
LogP ≤ 516.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-phenyl-2-propan-2-ylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-phenyl-5-propan-2-ylpyrrolidine-1-carboxylate;(2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-phenyl-2-propan-2-ylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-phenyl-5-propan-2-ylpyrrolidine-1-carboxylate;(2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine?
The IUPAC name of tert-butyl (2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-phenyl-2-propan-2-ylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-phenyl-5-propan-2-ylpyrrolidine-1-carboxylate;(2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine (CID 159695662) is tert-butyl (2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-phenyl-2-propan-2-ylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-phenyl-5-propan-2-ylpyrrolidine-1-carboxylate;(2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine.
What is the SMILES notation for tert-butyl (2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-phenyl-2-propan-2-ylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-phenyl-5-propan-2-ylpyrrolidine-1-carboxylate;(2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine?
The canonical SMILES for tert-butyl (2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-phenyl-2-propan-2-ylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-phenyl-5-propan-2-ylpyrrolidine-1-carboxylate;(2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine is CC(C)[C@@H]1C[C@@H](OCc2ccccc2)CN1.CC(C)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)OC(C)(C)C.CC(C)[C@@H]1C[C@H](c2ccccc2)CN1C(=O)OC(C)(C)C.CC(C)[C@H]1CC[C@@H](c2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-phenyl-2-propan-2-ylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-phenyl-5-propan-2-ylpyrrolidine-1-carboxylate;(2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine?
The InChIKey is MWYWPSWSDOUGSQ-NPDZNXDKSA-N. The full InChI is InChI=1S/C19H29NO3.2C18H27NO2.C14H21NO/c1-14(2)17-11-16(22-13-15-9-7-6-8-10-15)12-20(17)18(21)23-19(3,4)5;1-13(2)16-11-15(14-9-7-6-8-10-14)12-19(16)17(20)21-18(3,4)5;1-13(2)15-11-12-16(14-9-7-6-8-10-14)19(15)17(20)21-18(3,4)5;1-11(2)14-8-13(9-15-14)16-10-12-6-4-3-5-7-12/h6-10,14,16-17H,11-13H2,1-5H3;2*6-10,13,15-16H,11-12H2,1-5H3;3-7,11,13-15H,8-10H2,1-2H3/t16-,17+;15-,16-;15-,16+;13-,14+/m1011/s1.
What are the key properties of tert-butyl (2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-phenyl-2-propan-2-ylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-phenyl-5-propan-2-ylpyrrolidine-1-carboxylate;(2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine?
tert-butyl (2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-phenyl-2-propan-2-ylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-phenyl-5-propan-2-ylpyrrolidine-1-carboxylate;(2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine has a molecular weight of 1117.61 g/mol, XLogP of 16.05, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-phenyl-2-propan-2-ylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-phenyl-5-propan-2-ylpyrrolidine-1-carboxylate;(2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine is sourced from PubChem (CID 159695662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).