tert-butyl (3S)-3-(4-bromopyrazol-1-yl)piperidine-1-carboxylate

C13H20BrN3O2 — CID 99282428

IUPACtert-butyl (3S)-3-(4-bromopyrazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](n2cc(Br)cn2)C1
InChIInChI=1S/C13H20BrN3O2/c1-13(2,3)19-12(18)16-6-4-5-11(9-16)17-8-10(14)7-15-17/h7-8,11H,4-6,9H2,1-3H3/t11-/m0/s1
InChIKeyHMLOVTCREDBBMH-NSHDSACASA-N
MW330.23 g/mol
LogP3.22
Rot. Bonds1

About tert-butyl (3S)-3-(4-bromopyrazol-1-yl)piperidine-1-carboxylate

tert-butyl (3S)-3-(4-bromopyrazol-1-yl)piperidine-1-carboxylate (PubChem CID 99282428) has the molecular formula C13H20BrN3O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is tert-butyl (3S)-3-(4-bromopyrazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(4-bromopyrazol-1-yl)piperidine-1-carboxylate
PubChem CID99282428
Molecular FormulaC13H20BrN3O2
Molecular Weight330.23 g/mol
Exact Mass329.07
IUPAC Nametert-butyl (3S)-3-(4-bromopyrazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](n2cc(Br)cn2)C1
InChIInChI=1S/C13H20BrN3O2/c1-13(2,3)19-12(18)16-6-4-5-11(9-16)17-8-10(14)7-15-17/h7-8,11H,4-6,9H2,1-3H3/t11-/m0/s1
InChIKeyHMLOVTCREDBBMH-NSHDSACASA-N
XLogP3.22
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(4-bromopyrazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(4-bromopyrazol-1-yl)piperidine-1-carboxylate (CID 99282428) is tert-butyl (3S)-3-(4-bromopyrazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(4-bromopyrazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(4-bromopyrazol-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](n2cc(Br)cn2)C1.
What is the InChIKey of tert-butyl (3S)-3-(4-bromopyrazol-1-yl)piperidine-1-carboxylate?
The InChIKey is HMLOVTCREDBBMH-NSHDSACASA-N. The full InChI is InChI=1S/C13H20BrN3O2/c1-13(2,3)19-12(18)16-6-4-5-11(9-16)17-8-10(14)7-15-17/h7-8,11H,4-6,9H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(4-bromopyrazol-1-yl)piperidine-1-carboxylate?
tert-butyl (3S)-3-(4-bromopyrazol-1-yl)piperidine-1-carboxylate has a molecular weight of 330.23 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(4-bromopyrazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 99282428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).