tert-butyl N-[1-(6-chloropyridazin-4-yl)piperidin-4-yl]carbamate

C14H21ClN4O2 — CID 71301870

IUPACtert-butyl N-[1-(6-chloropyridazin-4-yl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cnnc(Cl)c2)CC1
InChIInChI=1S/C14H21ClN4O2/c1-14(2,3)21-13(20)17-10-4-6-19(7-5-10)11-8-12(15)18-16-9-11/h8-10H,4-7H2,1-3H3,(H,17,20)
InChIKeyRFIGVTQHFCXUPV-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.62
Rot. Bonds2

About tert-butyl N-[1-(6-chloropyridazin-4-yl)piperidin-4-yl]carbamate

tert-butyl N-[1-(6-chloropyridazin-4-yl)piperidin-4-yl]carbamate (PubChem CID 71301870) has the molecular formula C14H21ClN4O2 and a molecular weight of 312.80 g/mol. Its IUPAC name is tert-butyl N-[1-(6-chloropyridazin-4-yl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(6-chloropyridazin-4-yl)piperidin-4-yl]carbamate
PubChem CID71301870
Molecular FormulaC14H21ClN4O2
Molecular Weight312.80 g/mol
Exact Mass312.14
IUPAC Nametert-butyl N-[1-(6-chloropyridazin-4-yl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cnnc(Cl)c2)CC1
InChIInChI=1S/C14H21ClN4O2/c1-14(2,3)21-13(20)17-10-4-6-19(7-5-10)11-8-12(15)18-16-9-11/h8-10H,4-7H2,1-3H3,(H,17,20)
InChIKeyRFIGVTQHFCXUPV-UHFFFAOYSA-N
XLogP2.62
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(6-chloropyridazin-4-yl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(6-chloropyridazin-4-yl)piperidin-4-yl]carbamate (CID 71301870) is tert-butyl N-[1-(6-chloropyridazin-4-yl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(6-chloropyridazin-4-yl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(6-chloropyridazin-4-yl)piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2cnnc(Cl)c2)CC1.
What is the InChIKey of tert-butyl N-[1-(6-chloropyridazin-4-yl)piperidin-4-yl]carbamate?
The InChIKey is RFIGVTQHFCXUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O2/c1-14(2,3)21-13(20)17-10-4-6-19(7-5-10)11-8-12(15)18-16-9-11/h8-10H,4-7H2,1-3H3,(H,17,20).
What are the key properties of tert-butyl N-[1-(6-chloropyridazin-4-yl)piperidin-4-yl]carbamate?
tert-butyl N-[1-(6-chloropyridazin-4-yl)piperidin-4-yl]carbamate has a molecular weight of 312.80 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(6-chloropyridazin-4-yl)piperidin-4-yl]carbamate is sourced from PubChem (CID 71301870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).