tert-butyl (1R,4R)-5-[[1-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C25H45N5O3Si — CID 167459931

IUPACtert-butyl (1R,4R)-5-[[1-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CN2CC1CCN(c2cnn(COCC[Si](C)(C)C)c2)CC1
InChIInChI=1S/C25H45N5O3Si/c1-25(2,3)33-24(31)30-18-21-13-22(30)16-28(21)15-20-7-9-27(10-8-20)23-14-26-29(17-23)19-32-11-12-34(4,5)6/h14,17,20-22H,7-13,15-16,18-19H2,1-6H3/t21-,22-/m1/s1
InChIKeyBVGLQQYVRIDWQT-FGZHOGPDSA-N
MW491.75 g/mol
LogP4.11
Rot. Bonds8

About tert-butyl (1R,4R)-5-[[1-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,4R)-5-[[1-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 167459931) has the molecular formula C25H45N5O3Si and a molecular weight of 491.75 g/mol. Its IUPAC name is tert-butyl (1R,4R)-5-[[1-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4R)-5-[[1-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID167459931
Molecular FormulaC25H45N5O3Si
Molecular Weight491.75 g/mol
Exact Mass491.33
IUPAC Nametert-butyl (1R,4R)-5-[[1-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CN2CC1CCN(c2cnn(COCC[Si](C)(C)C)c2)CC1
InChIInChI=1S/C25H45N5O3Si/c1-25(2,3)33-24(31)30-18-21-13-22(30)16-28(21)15-20-7-9-27(10-8-20)23-14-26-29(17-23)19-32-11-12-34(4,5)6/h14,17,20-22H,7-13,15-16,18-19H2,1-6H3/t21-,22-/m1/s1
InChIKeyBVGLQQYVRIDWQT-FGZHOGPDSA-N
XLogP4.11
TPSA63.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.75
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,4R)-5-[[1-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-2-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]oxymethyl]azetidine-1-carboxylate
CID 171592803
tert-butyl (1S,4S)-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 175984564
tert-butyl 5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 84815562
tert-butyl 5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 172906366
tert-butyl 2-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67201133
tert-butyl (1S,4S)-5-(3-hydroxypropyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 177249789
tert-butyl 5-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66939922
tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]amino]piperidine-1-carboxylate
CID 175182585
tert-butyl 5-carbonochloridoyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 142456340
tert-butyl 5-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 164861803
tert-butyl 2-[4,5-dibromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 76783447
trans-(1R,2R)-2-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]amino]cyclopentan-1-ol
CID 175146402

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R)-5-[[1-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,4R)-5-[[1-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 167459931) is tert-butyl (1R,4R)-5-[[1-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,4R)-5-[[1-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,4R)-5-[[1-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CN2CC1CCN(c2cnn(COCC[Si](C)(C)C)c2)CC1.
What is the InChIKey of tert-butyl (1R,4R)-5-[[1-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is BVGLQQYVRIDWQT-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H45N5O3Si/c1-25(2,3)33-24(31)30-18-21-13-22(30)16-28(21)15-20-7-9-27(10-8-20)23-14-26-29(17-23)19-32-11-12-34(4,5)6/h14,17,20-22H,7-13,15-16,18-19H2,1-6H3/t21-,22-/m1/s1.
What are the key properties of tert-butyl (1R,4R)-5-[[1-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,4R)-5-[[1-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 491.75 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4R)-5-[[1-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 167459931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).