(1S,5R)-3-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropan-2-yl]-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one

C23H38N2O2Si — CID 10763659

IUPAC(1S,5R)-3-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropan-2-yl]-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESC[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1)N1C[C@H]2CN(C)C[C@@H](C1)C2=O
InChIInChI=1S/C23H38N2O2Si/c1-17(25-15-19-13-24(5)14-20(16-25)21(19)26)22(18-11-9-8-10-12-18)27-28(6,7)23(2,3)4/h8-12,17,19-20,22H,13-16H2,1-7H3/t17-,19-,20+,22-/m0/s1
InChIKeyRPRFWGUOXCSFPF-KMQSCTNJSA-N
MW402.66 g/mol
LogP4.20
Rot. Bonds5

About (1S,5R)-3-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropan-2-yl]-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one

(1S,5R)-3-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropan-2-yl]-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one (PubChem CID 10763659) has the molecular formula C23H38N2O2Si and a molecular weight of 402.66 g/mol. Its IUPAC name is (1S,5R)-3-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropan-2-yl]-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name(1S,5R)-3-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropan-2-yl]-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one
PubChem CID10763659
Molecular FormulaC23H38N2O2Si
Molecular Weight402.66 g/mol
Exact Mass402.27
IUPAC Name(1S,5R)-3-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropan-2-yl]-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESC[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1)N1C[C@H]2CN(C)C[C@@H](C1)C2=O
InChIInChI=1S/C23H38N2O2Si/c1-17(25-15-19-13-24(5)14-20(16-25)21(19)26)22(18-11-9-8-10-12-18)27-28(6,7)23(2,3)4/h8-12,17,19-20,22H,13-16H2,1-7H3/t17-,19-,20+,22-/m0/s1
InChIKeyRPRFWGUOXCSFPF-KMQSCTNJSA-N
XLogP4.20
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.66
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropan-2-yl]-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The IUPAC name of (1S,5R)-3-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropan-2-yl]-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one (CID 10763659) is (1S,5R)-3-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropan-2-yl]-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for (1S,5R)-3-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropan-2-yl]-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for (1S,5R)-3-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropan-2-yl]-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one is C[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1)N1C[C@H]2CN(C)C[C@@H](C1)C2=O.
What is the InChIKey of (1S,5R)-3-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropan-2-yl]-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The InChIKey is RPRFWGUOXCSFPF-KMQSCTNJSA-N. The full InChI is InChI=1S/C23H38N2O2Si/c1-17(25-15-19-13-24(5)14-20(16-25)21(19)26)22(18-11-9-8-10-12-18)27-28(6,7)23(2,3)4/h8-12,17,19-20,22H,13-16H2,1-7H3/t17-,19-,20+,22-/m0/s1.
What are the key properties of (1S,5R)-3-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropan-2-yl]-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
(1S,5R)-3-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropan-2-yl]-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one has a molecular weight of 402.66 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropan-2-yl]-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 10763659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).