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

C20H27NO3 — CID 143715078

IUPACtert-butyl (1S,5S)-5-methyl-4-oxo-3-(1-phenylethyl)-3-azabicyclo[3.2.0]heptane-1-carboxylate
SMILESCC(c1ccccc1)N1C[C@]2(C(=O)OC(C)(C)C)CC[C@]2(C)C1=O
InChIInChI=1S/C20H27NO3/c1-14(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/h6-10,14H,11-13H2,1-5H3/t14?,19-,20+/m1/s1
InChIKeyBISLNJMTKQVFCI-LCMMRXEZSA-N
MW329.44 g/mol
LogP3.72
Rot. Bonds3

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

tert-butyl (1S,5S)-5-methyl-4-oxo-3-(1-phenylethyl)-3-azabicyclo[3.2.0]heptane-1-carboxylate (PubChem CID 143715078) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is tert-butyl (1S,5S)-5-methyl-4-oxo-3-(1-phenylethyl)-3-azabicyclo[3.2.0]heptane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5S)-5-methyl-4-oxo-3-(1-phenylethyl)-3-azabicyclo[3.2.0]heptane-1-carboxylate
PubChem CID143715078
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Nametert-butyl (1S,5S)-5-methyl-4-oxo-3-(1-phenylethyl)-3-azabicyclo[3.2.0]heptane-1-carboxylate
SMILESCC(c1ccccc1)N1C[C@]2(C(=O)OC(C)(C)C)CC[C@]2(C)C1=O
InChIInChI=1S/C20H27NO3/c1-14(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/h6-10,14H,11-13H2,1-5H3/t14?,19-,20+/m1/s1
InChIKeyBISLNJMTKQVFCI-LCMMRXEZSA-N
XLogP3.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

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
tert-butyl (3R)-3-ethyl-4,5-dioxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 163690850
(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
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
tert-butyl (3aS,6aS)-3-oxo-2-[(1R)-1-phenylethyl]-3a,4-dihydro-1H-cyclopenta[c]pyrrole-6a-carboxylate
CID 67490826
ditert-butyl 3-hydroxy-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-2,2-dicarboxylate
CID 101489171
2-methylbutan-2-yl (3S)-4-ethyl-3,4-dimethyl-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate
CID 143332416
tert-butyl (3S)-3-(3-hydroxypropyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 67491012
tert-butyl N-[2-oxo-3-(1-phenylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]carbamate
CID 144619198
tert-butyl N-[4-oxo-5-(1-phenylethyl)-5-azaspiro[2.4]heptan-7-yl]carbamate
CID 70917701
tert-butyl (5R)-6-oxo-7-[(1R)-1-phenylethyl]-1,7-diazaspiro[4.4]nonane-1-carboxylate
CID 73013452
tert-butyl (3aS,6R,6aR)-3a,6-dimethyl-5-[(1R)-1-phenylethyl]-4,6-dihydro-3H-pyrrolo[3,4-c]pyrazole-6a-carboxylate
CID 139041836

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5S)-5-methyl-4-oxo-3-(1-phenylethyl)-3-azabicyclo[3.2.0]heptane-1-carboxylate?
The IUPAC name of tert-butyl (1S,5S)-5-methyl-4-oxo-3-(1-phenylethyl)-3-azabicyclo[3.2.0]heptane-1-carboxylate (CID 143715078) is tert-butyl (1S,5S)-5-methyl-4-oxo-3-(1-phenylethyl)-3-azabicyclo[3.2.0]heptane-1-carboxylate.
What is the SMILES notation for tert-butyl (1S,5S)-5-methyl-4-oxo-3-(1-phenylethyl)-3-azabicyclo[3.2.0]heptane-1-carboxylate?
The canonical SMILES for tert-butyl (1S,5S)-5-methyl-4-oxo-3-(1-phenylethyl)-3-azabicyclo[3.2.0]heptane-1-carboxylate is CC(c1ccccc1)N1C[C@]2(C(=O)OC(C)(C)C)CC[C@]2(C)C1=O.
What is the InChIKey of tert-butyl (1S,5S)-5-methyl-4-oxo-3-(1-phenylethyl)-3-azabicyclo[3.2.0]heptane-1-carboxylate?
The InChIKey is BISLNJMTKQVFCI-LCMMRXEZSA-N. The full InChI is InChI=1S/C20H27NO3/c1-14(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/h6-10,14H,11-13H2,1-5H3/t14?,19-,20+/m1/s1.
What are the key properties of tert-butyl (1S,5S)-5-methyl-4-oxo-3-(1-phenylethyl)-3-azabicyclo[3.2.0]heptane-1-carboxylate?
tert-butyl (1S,5S)-5-methyl-4-oxo-3-(1-phenylethyl)-3-azabicyclo[3.2.0]heptane-1-carboxylate has a molecular weight of 329.44 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5S)-5-methyl-4-oxo-3-(1-phenylethyl)-3-azabicyclo[3.2.0]heptane-1-carboxylate is sourced from PubChem (CID 143715078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).