tert-butyl (3R)-3-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxyethyl]piperidine-1-carboxylate

C22H36BN3O5 — CID 99884415

IUPACtert-butyl (3R)-3-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxyethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CCOc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1
InChIInChI=1S/C22H36BN3O5/c1-20(2,3)29-19(27)26-11-8-9-16(15-26)10-12-28-18-24-13-17(14-25-18)23-30-21(4,5)22(6,7)31-23/h13-14,16H,8-12,15H2,1-7H3/t16-/m1/s1
InChIKeyKDGNESDNRUSDPE-MRXNPFEDSA-N
MW433.36 g/mol
LogP3.19
Rot. Bonds5

About tert-butyl (3R)-3-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxyethyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxyethyl]piperidine-1-carboxylate (PubChem CID 99884415) has the molecular formula C22H36BN3O5 and a molecular weight of 433.36 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxyethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxyethyl]piperidine-1-carboxylate
PubChem CID99884415
Molecular FormulaC22H36BN3O5
Molecular Weight433.36 g/mol
Exact Mass433.27
IUPAC Nametert-butyl (3R)-3-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxyethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CCOc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1
InChIInChI=1S/C22H36BN3O5/c1-20(2,3)29-19(27)26-11-8-9-16(15-26)10-12-28-18-24-13-17(14-25-18)23-30-21(4,5)22(6,7)31-23/h13-14,16H,8-12,15H2,1-7H3/t16-/m1/s1
InChIKeyKDGNESDNRUSDPE-MRXNPFEDSA-N
XLogP3.19
TPSA83.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.36
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate
CID 99867914
tert-butyl (3S)-3-(2-pyrimidin-2-yloxyethyl)piperidine-1-carboxylate
CID 97172143
(2S)-2,3-dihydroxy-1-[(3R)-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]propan-1-one
CID 99867729
tert-butyl (3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypyrrolidine-1-carboxylate
CID 71629514
tert-butyl (2S)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidine-1-carboxylate
CID 99884443
1-[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]ethanone
CID 71629025
tert-butyl (3S)-3-[3-(5-chloropyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 97172021
tert-butyl 3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 71646934
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 3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-1-carboxylate
CID 172644826
(2S)-2,3-dihydroxy-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxyethyl]piperidin-1-yl]propan-1-one
CID 99867715
tert-butyl 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 164687641

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxyethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxyethyl]piperidine-1-carboxylate (CID 99884415) is tert-butyl (3R)-3-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxyethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxyethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxyethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](CCOc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1.
What is the InChIKey of tert-butyl (3R)-3-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxyethyl]piperidine-1-carboxylate?
The InChIKey is KDGNESDNRUSDPE-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H36BN3O5/c1-20(2,3)29-19(27)26-11-8-9-16(15-26)10-12-28-18-24-13-17(14-25-18)23-30-21(4,5)22(6,7)31-23/h13-14,16H,8-12,15H2,1-7H3/t16-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxyethyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxyethyl]piperidine-1-carboxylate has a molecular weight of 433.36 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxyethyl]piperidine-1-carboxylate is sourced from PubChem (CID 99884415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).