tert-butyl 2-[[4-(4-bromopyrazol-1-yl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylate

C18H29BrN4O2 — CID 67084422

IUPACtert-butyl 2-[[4-(4-bromopyrazol-1-yl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CN1CCC(n2cc(Br)cn2)CC1
InChIInChI=1S/C18H29BrN4O2/c1-18(2,3)25-17(24)22-8-4-5-16(22)13-21-9-6-15(7-10-21)23-12-14(19)11-20-23/h11-12,15-16H,4-10,13H2,1-3H3
InChIKeyWKHSWFMRVXNENF-UHFFFAOYSA-N
MW413.36 g/mol
LogP3.68
Rot. Bonds3

About tert-butyl 2-[[4-(4-bromopyrazol-1-yl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[4-(4-bromopyrazol-1-yl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 67084422) has the molecular formula C18H29BrN4O2 and a molecular weight of 413.36 g/mol. Its IUPAC name is tert-butyl 2-[[4-(4-bromopyrazol-1-yl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(4-bromopyrazol-1-yl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID67084422
Molecular FormulaC18H29BrN4O2
Molecular Weight413.36 g/mol
Exact Mass412.15
IUPAC Nametert-butyl 2-[[4-(4-bromopyrazol-1-yl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CN1CCC(n2cc(Br)cn2)CC1
InChIInChI=1S/C18H29BrN4O2/c1-18(2,3)25-17(24)22-8-4-5-16(22)13-21-9-6-15(7-10-21)23-12-14(19)11-20-23/h11-12,15-16H,4-10,13H2,1-3H3
InChIKeyWKHSWFMRVXNENF-UHFFFAOYSA-N
XLogP3.68
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(4-bromopyrazol-1-yl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[4-(4-bromopyrazol-1-yl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylate (CID 67084422) is tert-butyl 2-[[4-(4-bromopyrazol-1-yl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-(4-bromopyrazol-1-yl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-(4-bromopyrazol-1-yl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CN1CCC(n2cc(Br)cn2)CC1.
What is the InChIKey of tert-butyl 2-[[4-(4-bromopyrazol-1-yl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is WKHSWFMRVXNENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN4O2/c1-18(2,3)25-17(24)22-8-4-5-16(22)13-21-9-6-15(7-10-21)23-12-14(19)11-20-23/h11-12,15-16H,4-10,13H2,1-3H3.
What are the key properties of tert-butyl 2-[[4-(4-bromopyrazol-1-yl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[4-(4-bromopyrazol-1-yl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 413.36 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(4-bromopyrazol-1-yl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67084422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).