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

C26H43BN4O6 — CID 99867302

IUPACtert-butyl N-[(2R)-1-oxo-1-[(2S)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]propan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@H]1CCCOc1ncc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C26H43BN4O6/c1-18(30-23(33)35-24(2,3)4)21(32)31-14-10-9-12-20(31)13-11-15-34-22-28-16-19(17-29-22)27-36-25(5,6)26(7,8)37-27/h16-18,20H,9-15H2,1-8H3,(H,30,33)/t18-,20+/m1/s1
InChIKeyDMEQQOWQPNJULD-QUCCMNQESA-N
MW518.46 g/mol
LogP3.23
Rot. Bonds8

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

tert-butyl N-[(2R)-1-oxo-1-[(2S)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]propan-2-yl]carbamate (PubChem CID 99867302) has the molecular formula C26H43BN4O6 and a molecular weight of 518.46 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-oxo-1-[(2S)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-oxo-1-[(2S)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]propan-2-yl]carbamate
PubChem CID99867302
Molecular FormulaC26H43BN4O6
Molecular Weight518.46 g/mol
Exact Mass518.33
IUPAC Nametert-butyl N-[(2R)-1-oxo-1-[(2S)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]propan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@H]1CCCOc1ncc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C26H43BN4O6/c1-18(30-23(33)35-24(2,3)4)21(32)31-14-10-9-12-20(31)13-11-15-34-22-28-16-19(17-29-22)27-36-25(5,6)26(7,8)37-27/h16-18,20H,9-15H2,1-8H3,(H,30,33)/t18-,20+/m1/s1
InChIKeyDMEQQOWQPNJULD-QUCCMNQESA-N
XLogP3.23
TPSA112.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.46
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-oxo-1-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]propan-2-yl]carbamate
CID 71633562
tert-butyl N-[3-methyl-1-oxo-1-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]butan-2-yl]carbamate
CID 71632694
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
tert-butyl N-[1-oxo-1-[2-[[propan-2-yl-[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 71632894
tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-[[propan-2-yl-[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 129460758
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]butan-2-yl]carbamate
CID 99884714
tert-butyl N-[(2R)-3-methyl-1-oxo-1-[(2R)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidin-1-yl]butan-2-yl]carbamate
CID 99884708
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]butan-2-yl]carbamate
CID 99884726
tert-butyl N-[3-methyl-1-oxo-1-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylethyl]piperidin-1-yl]butan-2-yl]carbamate
CID 71632698
tert-butyl N-[1-oxo-1-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]propan-2-yl]carbamate
CID 71633521
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-[3-methyl-1-oxo-1-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]butan-2-yl]carbamate
CID 71632705

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-oxo-1-[(2S)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-oxo-1-[(2S)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]propan-2-yl]carbamate (CID 99867302) is tert-butyl N-[(2R)-1-oxo-1-[(2S)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-oxo-1-[(2S)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-oxo-1-[(2S)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]propan-2-yl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@H]1CCCOc1ncc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of tert-butyl N-[(2R)-1-oxo-1-[(2S)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]propan-2-yl]carbamate?
The InChIKey is DMEQQOWQPNJULD-QUCCMNQESA-N. The full InChI is InChI=1S/C26H43BN4O6/c1-18(30-23(33)35-24(2,3)4)21(32)31-14-10-9-12-20(31)13-11-15-34-22-28-16-19(17-29-22)27-36-25(5,6)26(7,8)37-27/h16-18,20H,9-15H2,1-8H3,(H,30,33)/t18-,20+/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-oxo-1-[(2S)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]propan-2-yl]carbamate?
tert-butyl N-[(2R)-1-oxo-1-[(2S)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]propan-2-yl]carbamate has a molecular weight of 518.46 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-oxo-1-[(2S)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 99867302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).