tert-butyl N-[(2S)-1-[4-(5-bromopyrimidin-2-yl)oxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C21H33BrN4O4 — CID 91579107

IUPACtert-butyl N-[(2S)-1-[4-(5-bromopyrimidin-2-yl)oxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(Oc2ncc(Br)cn2)C(C)(C)C1
InChIInChI=1S/C21H33BrN4O4/c1-13(2)16(25-19(28)30-20(3,4)5)17(27)26-9-8-15(21(6,7)12-26)29-18-23-10-14(22)11-24-18/h10-11,13,15-16H,8-9,12H2,1-7H3,(H,25,28)/t15?,16-/m0/s1
InChIKeyWXOTWIRFWLOQGW-LYKKTTPLSA-N
MW485.42 g/mol
LogP3.79
Rot. Bonds5

About tert-butyl N-[(2S)-1-[4-(5-bromopyrimidin-2-yl)oxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-(5-bromopyrimidin-2-yl)oxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 91579107) has the molecular formula C21H33BrN4O4 and a molecular weight of 485.42 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-(5-bromopyrimidin-2-yl)oxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-(5-bromopyrimidin-2-yl)oxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID91579107
Molecular FormulaC21H33BrN4O4
Molecular Weight485.42 g/mol
Exact Mass484.17
IUPAC Nametert-butyl N-[(2S)-1-[4-(5-bromopyrimidin-2-yl)oxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(Oc2ncc(Br)cn2)C(C)(C)C1
InChIInChI=1S/C21H33BrN4O4/c1-13(2)16(25-19(28)30-20(3,4)5)17(27)26-9-8-15(21(6,7)12-26)29-18-23-10-14(22)11-24-18/h10-11,13,15-16H,8-9,12H2,1-7H3,(H,25,28)/t15?,16-/m0/s1
InChIKeyWXOTWIRFWLOQGW-LYKKTTPLSA-N
XLogP3.79
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.42
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-1-[4-(5-bromopyrimidin-2-yl)oxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 99884587
tert-butyl N-[(2R)-3-methyl-1-oxo-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxyethyl]piperidin-1-yl]butan-2-yl]carbamate
CID 99884559
tert-butyl N-[(2S)-1-(3-hydroxy-3-methylazetidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67774387
tert-butyl N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate
CID 110414756
tert-butyl N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 54108523
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-(2-phenylpyrimidin-5-yl)oxypiperidin-1-yl]butan-2-yl]carbamate
CID 91345878
tert-butyl N-[(2S)-3-methyl-1-[(3S)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 99884513
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-2-yl]carbamate
CID 91365489
tert-butyl N-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 167207271
tert-butyl N-[3-methyl-1-oxo-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]butan-2-yl]carbamate
CID 71632631
tert-butyl N-[3-methyl-1-oxo-1-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpyrrolidin-1-yl]butan-2-yl]carbamate
CID 71632624
tert-butyl N-[(2S)-1-[4-[(3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90803087

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-(5-bromopyrimidin-2-yl)oxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-(5-bromopyrimidin-2-yl)oxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 91579107) is tert-butyl N-[(2S)-1-[4-(5-bromopyrimidin-2-yl)oxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-(5-bromopyrimidin-2-yl)oxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-(5-bromopyrimidin-2-yl)oxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(Oc2ncc(Br)cn2)C(C)(C)C1.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-(5-bromopyrimidin-2-yl)oxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is WXOTWIRFWLOQGW-LYKKTTPLSA-N. The full InChI is InChI=1S/C21H33BrN4O4/c1-13(2)16(25-19(28)30-20(3,4)5)17(27)26-9-8-15(21(6,7)12-26)29-18-23-10-14(22)11-24-18/h10-11,13,15-16H,8-9,12H2,1-7H3,(H,25,28)/t15?,16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-(5-bromopyrimidin-2-yl)oxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-(5-bromopyrimidin-2-yl)oxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 485.42 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-(5-bromopyrimidin-2-yl)oxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91579107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).