(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

C36H49N3O4 — CID 159818573

IUPAC(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
SMILESC[C@H](c1ccccc1)N1C[C@@](C)(CC(=O)OC(C)(C)C)C2(CC2)C1=O.C[C@H](c1ccccc1)N1C[C@@](C)(N)C2(CC2)C1=O
InChIInChI=1S/C21H29NO3.C15H20N2O/c1-15(16-9-7-6-8-10-16)22-14-20(5,21(11-12-21)18(22)24)13-17(23)25-19(2,3)4;1-11(12-6-4-3-5-7-12)17-10-14(2,16)15(8-9-15)13(17)18/h6-10,15H,11-14H2,1-5H3;3-7,11H,8-10,16H2,1-2H3/t15-,20-;11-,14-/m11/s1
InChIKeyNLYAKDKASSPKDA-YDNULVDASA-N
MW587.81 g/mol
LogP6.20
Rot. Bonds6

About (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

(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 (PubChem CID 159818573) has the molecular formula C36H49N3O4 and a molecular weight of 587.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159818573
Molecular FormulaC36H49N3O4
Molecular Weight587.81 g/mol
Exact Mass587.37
IUPAC Name(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
SMILESC[C@H](c1ccccc1)N1C[C@@](C)(CC(=O)OC(C)(C)C)C2(CC2)C1=O.C[C@H](c1ccccc1)N1C[C@@](C)(N)C2(CC2)C1=O
InChIInChI=1S/C21H29NO3.C15H20N2O/c1-15(16-9-7-6-8-10-16)22-14-20(5,21(11-12-21)18(22)24)13-17(23)25-19(2,3)4;1-11(12-6-4-3-5-7-12)17-10-14(2,16)15(8-9-15)13(17)18/h6-10,15H,11-14H2,1-5H3;3-7,11H,8-10,16H2,1-2H3/t15-,20-;11-,14-/m11/s1
InChIKeyNLYAKDKASSPKDA-YDNULVDASA-N
XLogP6.20
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.81
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Launch Full Analysis

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 (3R)-3-ethyl-4,5-dioxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 163690850
2-methylbutan-2-yl (3S)-4-ethyl-3,4-dimethyl-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate
CID 143332416
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 (3S)-3-(3-hydroxypropyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 67491012
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 (3aS,6aS)-3-oxo-2-[(1R)-1-phenylethyl]-3a,4-dihydro-1H-cyclopenta[c]pyrrole-6a-carboxylate
CID 67490826
ethyl 3-oxo-3-[5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]propanoate
CID 10357607
ditert-butyl 3-hydroxy-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-2,2-dicarboxylate
CID 101489171
tert-butyl N-[1-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]methyl]cyclobutyl]carbamate
CID 22633915

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](c1ccccc1)N1C[C@@](C)(CC(=O)OC(C)(C)C)C2(CC2)C1=O.C[C@H](c1ccccc1)N1C[C@@](C)(N)C2(CC2)C1=O.
What is the InChIKey of (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?
The InChIKey is NLYAKDKASSPKDA-YDNULVDASA-N. The full InChI is InChI=1S/C21H29NO3.C15H20N2O/c1-15(16-9-7-6-8-10-16)22-14-20(5,21(11-12-21)18(22)24)13-17(23)25-19(2,3)4;1-11(12-6-4-3-5-7-12)17-10-14(2,16)15(8-9-15)13(17)18/h6-10,15H,11-14H2,1-5H3;3-7,11H,8-10,16H2,1-2H3/t15-,20-;11-,14-/m11/s1.
What are the key properties of (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?
(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 has a molecular weight of 587.81 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159818573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).