tert-butyl (3R,4R)-4-(4-bromopyrazol-1-yl)-3-hydroxypiperidine-1-carboxylate

C13H20BrN3O3 — CID 135344348

IUPACtert-butyl (3R,4R)-4-(4-bromopyrazol-1-yl)-3-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2cc(Br)cn2)[C@H](O)C1
InChIInChI=1S/C13H20BrN3O3/c1-13(2,3)20-12(19)16-5-4-10(11(18)8-16)17-7-9(14)6-15-17/h6-7,10-11,18H,4-5,8H2,1-3H3/t10-,11-/m1/s1
InChIKeyHADDDUKGTMYKFQ-GHMZBOCLSA-N
MW346.23 g/mol
LogP2.19
Rot. Bonds1

About tert-butyl (3R,4R)-4-(4-bromopyrazol-1-yl)-3-hydroxypiperidine-1-carboxylate

tert-butyl (3R,4R)-4-(4-bromopyrazol-1-yl)-3-hydroxypiperidine-1-carboxylate (PubChem CID 135344348) has the molecular formula C13H20BrN3O3 and a molecular weight of 346.23 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-(4-bromopyrazol-1-yl)-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-(4-bromopyrazol-1-yl)-3-hydroxypiperidine-1-carboxylate
PubChem CID135344348
Molecular FormulaC13H20BrN3O3
Molecular Weight346.23 g/mol
Exact Mass345.07
IUPAC Nametert-butyl (3R,4R)-4-(4-bromopyrazol-1-yl)-3-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2cc(Br)cn2)[C@H](O)C1
InChIInChI=1S/C13H20BrN3O3/c1-13(2,3)20-12(19)16-5-4-10(11(18)8-16)17-7-9(14)6-15-17/h6-7,10-11,18H,4-5,8H2,1-3H3/t10-,11-/m1/s1
InChIKeyHADDDUKGTMYKFQ-GHMZBOCLSA-N
XLogP2.19
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(4-bromopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate
CID 164920599
tert-butyl (3S,4S)-3-bromo-4-hydroxypiperidine-1-carboxylate
CID 125183576
tert-butyl (3S)-4-(5-bromothieno[2,3-c]pyrazol-2-yl)-3-fluoropiperidine-1-carboxylate
CID 166922788
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
tert-butyl (3S)-3-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate
CID 124704146
tert-butyl (3S)-3-(4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate
CID 172557595
tert-butyl (3R)-3-(4-tert-butylpyrazol-1-yl)piperidine-1-carboxylate
CID 170927522
tert-butyl 3-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate;ethane
CID 156721962
tert-butyl 3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate
CID 142698793
tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
tert-butyl 3-(1-cyclopropylpyrazol-4-yl)-4-oxopiperidine-1-carboxylate
CID 168887673

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-(4-bromopyrazol-1-yl)-3-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-(4-bromopyrazol-1-yl)-3-hydroxypiperidine-1-carboxylate (CID 135344348) is tert-butyl (3R,4R)-4-(4-bromopyrazol-1-yl)-3-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-4-(4-bromopyrazol-1-yl)-3-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-(4-bromopyrazol-1-yl)-3-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](n2cc(Br)cn2)[C@H](O)C1.
What is the InChIKey of tert-butyl (3R,4R)-4-(4-bromopyrazol-1-yl)-3-hydroxypiperidine-1-carboxylate?
The InChIKey is HADDDUKGTMYKFQ-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H20BrN3O3/c1-13(2,3)20-12(19)16-5-4-10(11(18)8-16)17-7-9(14)6-15-17/h6-7,10-11,18H,4-5,8H2,1-3H3/t10-,11-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-4-(4-bromopyrazol-1-yl)-3-hydroxypiperidine-1-carboxylate?
tert-butyl (3R,4R)-4-(4-bromopyrazol-1-yl)-3-hydroxypiperidine-1-carboxylate has a molecular weight of 346.23 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-4-(4-bromopyrazol-1-yl)-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 135344348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).