tert-butyl (3S)-3-(2-bromoethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (1S,5S)-5-methyl-4-oxo-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptane-1-carboxylate

C40H55BrN2O6 — CID 161113047

IUPACtert-butyl (3S)-3-(2-bromoethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (1S,5S)-5-methyl-4-oxo-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptane-1-carboxylate
SMILESCC1C(=O)N([C@H](C)c2ccccc2)C[C@@]1(CCBr)C(=O)OC(C)(C)C.C[C@H](c1ccccc1)N1C[C@]2(C(=O)OC(C)(C)C)CC[C@]2(C)C1=O
InChIInChI=1S/C20H28BrNO3.C20H27NO3/c1-14-17(23)22(15(2)16-9-7-6-8-10-16)13-20(14,11-12-21)18(24)25-19(3,4)5;1-14(15-9-7-6-8-10-15)21-13-20(17(23)24-18(2,3)4)12-11-19(20,5)16(21)22/h6-10,14-15H,11-13H2,1-5H3;6-10,14H,11-13H2,1-5H3/t14?,15-,20-;14-,19-,20+/m11/s1
InChIKeyUJYJJDMTNJPQHQ-GSHLOCAFSA-N
MW739.79 g/mol
LogP8.06
Rot. Bonds8

About tert-butyl (3S)-3-(2-bromoethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (1S,5S)-5-methyl-4-oxo-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptane-1-carboxylate

tert-butyl (3S)-3-(2-bromoethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (1S,5S)-5-methyl-4-oxo-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptane-1-carboxylate (PubChem CID 161113047) has the molecular formula C40H55BrN2O6 and a molecular weight of 739.79 g/mol. Its IUPAC name is tert-butyl (3S)-3-(2-bromoethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (1S,5S)-5-methyl-4-oxo-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(2-bromoethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (1S,5S)-5-methyl-4-oxo-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptane-1-carboxylate
PubChem CID161113047
Molecular FormulaC40H55BrN2O6
Molecular Weight739.79 g/mol
Exact Mass738.32
IUPAC Nametert-butyl (3S)-3-(2-bromoethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (1S,5S)-5-methyl-4-oxo-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptane-1-carboxylate
SMILESCC1C(=O)N([C@H](C)c2ccccc2)C[C@@]1(CCBr)C(=O)OC(C)(C)C.C[C@H](c1ccccc1)N1C[C@]2(C(=O)OC(C)(C)C)CC[C@]2(C)C1=O
InChIInChI=1S/C20H28BrNO3.C20H27NO3/c1-14-17(23)22(15(2)16-9-7-6-8-10-16)13-20(14,11-12-21)18(24)25-19(3,4)5;1-14(15-9-7-6-8-10-15)21-13-20(17(23)24-18(2,3)4)12-11-19(20,5)16(21)22/h6-10,14-15H,11-13H2,1-5H3;6-10,14H,11-13H2,1-5H3/t14?,15-,20-;14-,19-,20+/m11/s1
InChIKeyUJYJJDMTNJPQHQ-GSHLOCAFSA-N
XLogP8.06
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.79
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-3-(2-bromoethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (1S,5S)-5-methyl-4-oxo-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptane-1-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,5S)-5-methyl-4-oxo-3-(1-phenylethyl)-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 143715078
tert-butyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 160828848
tert-butyl (3S,4R)-4-(hydroxymethyl)-3-(2-methylsulfonyloxyethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 87420592
tert-butyl (3S)-3-[3-(benzenesulfonyloxy)propyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 86664648
tert-butyl (3aS,6aS)-3-oxo-2-[(1R)-1-phenylethyl]-3a,4-dihydro-1H-cyclopenta[c]pyrrole-6a-carboxylate
CID 67490826
tert-butyl (3R)-4-hydroxy-3-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3R)-4-hydroxy-3-methyl-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 160615432
3,4,4-trimethyl-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 70991873
tert-butyl (3R)-3-ethyl-4,5-dioxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 163690850
tert-butyl (3S)-3-(3-hydroxypropyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 67491012
tert-butyl (5R)-6-oxo-7-[(1R)-1-phenylethyl]-1,7-diazaspiro[4.4]nonane-1-carboxylate
CID 73013452
(7S)-7-amino-7-methyl-5-[(1R)-1-phenylethyl]-5-azaspiro[2.4]heptan-4-one;tert-butyl 2-[(7S)-7-methyl-4-oxo-5-[(1R)-1-phenylethyl]-5-azaspiro[2.4]heptan-7-yl]acetate
CID 159818573
2-methylbutan-2-yl (3S)-4-ethyl-3,4-dimethyl-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate
CID 143332416

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(2-bromoethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (1S,5S)-5-methyl-4-oxo-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptane-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(2-bromoethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (1S,5S)-5-methyl-4-oxo-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptane-1-carboxylate (CID 161113047) is tert-butyl (3S)-3-(2-bromoethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (1S,5S)-5-methyl-4-oxo-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptane-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(2-bromoethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (1S,5S)-5-methyl-4-oxo-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptane-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(2-bromoethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (1S,5S)-5-methyl-4-oxo-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptane-1-carboxylate is CC1C(=O)N([C@H](C)c2ccccc2)C[C@@]1(CCBr)C(=O)OC(C)(C)C.C[C@H](c1ccccc1)N1C[C@]2(C(=O)OC(C)(C)C)CC[C@]2(C)C1=O.
What is the InChIKey of tert-butyl (3S)-3-(2-bromoethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (1S,5S)-5-methyl-4-oxo-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptane-1-carboxylate?
The InChIKey is UJYJJDMTNJPQHQ-GSHLOCAFSA-N. The full InChI is InChI=1S/C20H28BrNO3.C20H27NO3/c1-14-17(23)22(15(2)16-9-7-6-8-10-16)13-20(14,11-12-21)18(24)25-19(3,4)5;1-14(15-9-7-6-8-10-15)21-13-20(17(23)24-18(2,3)4)12-11-19(20,5)16(21)22/h6-10,14-15H,11-13H2,1-5H3;6-10,14H,11-13H2,1-5H3/t14?,15-,20-;14-,19-,20+/m11/s1.
What are the key properties of tert-butyl (3S)-3-(2-bromoethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (1S,5S)-5-methyl-4-oxo-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptane-1-carboxylate?
tert-butyl (3S)-3-(2-bromoethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (1S,5S)-5-methyl-4-oxo-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptane-1-carboxylate has a molecular weight of 739.79 g/mol, XLogP of 8.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(2-bromoethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (1S,5S)-5-methyl-4-oxo-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptane-1-carboxylate is sourced from PubChem (CID 161113047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).