tert-butyl N-[1-oxo-1-[3-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-2-yl]carbamate

C24H40BN5O5 — CID 71633552

IUPACtert-butyl N-[1-oxo-1-[3-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)N1CCCC(CNc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1
InChIInChI=1S/C24H40BN5O5/c1-16(29-21(32)33-22(2,3)4)19(31)30-11-9-10-17(15-30)12-26-20-27-13-18(14-28-20)25-34-23(5,6)24(7,8)35-25/h13-14,16-17H,9-12,15H2,1-8H3,(H,29,32)(H,26,27,28)
InChIKeyPDZAAQJBAOGCEV-UHFFFAOYSA-N
MW489.43 g/mol
LogP2.34
Rot. Bonds6

About tert-butyl N-[1-oxo-1-[3-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-2-yl]carbamate

tert-butyl N-[1-oxo-1-[3-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-2-yl]carbamate (PubChem CID 71633552) has the molecular formula C24H40BN5O5 and a molecular weight of 489.43 g/mol. Its IUPAC name is tert-butyl N-[1-oxo-1-[3-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-oxo-1-[3-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-2-yl]carbamate
PubChem CID71633552
Molecular FormulaC24H40BN5O5
Molecular Weight489.43 g/mol
Exact Mass489.31
IUPAC Nametert-butyl N-[1-oxo-1-[3-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)N1CCCC(CNc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1
InChIInChI=1S/C24H40BN5O5/c1-16(29-21(32)33-22(2,3)4)19(31)30-11-9-10-17(15-30)12-26-20-27-13-18(14-28-20)25-34-23(5,6)24(7,8)35-25/h13-14,16-17H,9-12,15H2,1-8H3,(H,29,32)(H,26,27,28)
InChIKeyPDZAAQJBAOGCEV-UHFFFAOYSA-N
XLogP2.34
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.43
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-oxo-1-[3-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2R)-1-[(3R)-3-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 99867265
tert-butyl N-[(2S)-1-[(3S)-3-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 99934961
tert-butyl N-[(2R)-1-oxo-1-[(3S)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]propan-2-yl]carbamate
CID 99867209
tert-butyl N-[1-oxo-1-[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propan-2-yl]carbamate
CID 71633520
tert-butyl N-[1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpyrrolidin-1-yl]propan-2-yl]carbamate
CID 71633488
tert-butyl N-[1-oxo-1-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methylamino]propan-2-yl]carbamate
CID 71633586
tert-butyl N-[1-[(3S)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 71633526
tert-butyl N-[1-[(3R)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 71633532
tert-butyl N-[(2S)-1-oxo-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpyrrolidin-1-yl]propan-2-yl]carbamate
CID 99867157
tert-butyl N-[(2S)-1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpyrrolidin-1-yl]propan-2-yl]carbamate
CID 99867145
tert-butyl N-[(2S)-1-[(3S)-3-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 99934931
2-chloro-1-[(3R)-3-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanone
CID 99867615

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-oxo-1-[3-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-oxo-1-[3-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-2-yl]carbamate (CID 71633552) is tert-butyl N-[1-oxo-1-[3-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-oxo-1-[3-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-oxo-1-[3-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(=O)N1CCCC(CNc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1.
What is the InChIKey of tert-butyl N-[1-oxo-1-[3-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-2-yl]carbamate?
The InChIKey is PDZAAQJBAOGCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40BN5O5/c1-16(29-21(32)33-22(2,3)4)19(31)30-11-9-10-17(15-30)12-26-20-27-13-18(14-28-20)25-34-23(5,6)24(7,8)35-25/h13-14,16-17H,9-12,15H2,1-8H3,(H,29,32)(H,26,27,28).
What are the key properties of tert-butyl N-[1-oxo-1-[3-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-2-yl]carbamate?
tert-butyl N-[1-oxo-1-[3-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-2-yl]carbamate has a molecular weight of 489.43 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-oxo-1-[3-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 71633552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).