tert-butyl (3S,4S)-3-(6-aminopyridazin-3-yl)oxy-4-fluoropiperidine-1-carboxylate

C14H21FN4O3 — CID 140876664

IUPACtert-butyl (3S,4S)-3-(6-aminopyridazin-3-yl)oxy-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](F)[C@@H](Oc2ccc(N)nn2)C1
InChIInChI=1S/C14H21FN4O3/c1-14(2,3)22-13(20)19-7-6-9(15)10(8-19)21-12-5-4-11(16)17-18-12/h4-5,9-10H,6-8H2,1-3H3,(H2,16,17)/t9-,10-/m0/s1
InChIKeyDBBMQXUNQNTAMG-UWVGGRQHSA-N
MW312.35 g/mol
LogP1.79
Rot. Bonds2

About tert-butyl (3S,4S)-3-(6-aminopyridazin-3-yl)oxy-4-fluoropiperidine-1-carboxylate

tert-butyl (3S,4S)-3-(6-aminopyridazin-3-yl)oxy-4-fluoropiperidine-1-carboxylate (PubChem CID 140876664) has the molecular formula C14H21FN4O3 and a molecular weight of 312.35 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-(6-aminopyridazin-3-yl)oxy-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-(6-aminopyridazin-3-yl)oxy-4-fluoropiperidine-1-carboxylate
PubChem CID140876664
Molecular FormulaC14H21FN4O3
Molecular Weight312.35 g/mol
Exact Mass312.16
IUPAC Nametert-butyl (3S,4S)-3-(6-aminopyridazin-3-yl)oxy-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](F)[C@@H](Oc2ccc(N)nn2)C1
InChIInChI=1S/C14H21FN4O3/c1-14(2,3)22-13(20)19-7-6-9(15)10(8-19)21-12-5-4-11(16)17-18-12/h4-5,9-10H,6-8H2,1-3H3,(H2,16,17)/t9-,10-/m0/s1
InChIKeyDBBMQXUNQNTAMG-UWVGGRQHSA-N
XLogP1.79
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-(6-aminopyridazin-3-yl)oxy-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-(6-aminopyridazin-3-yl)oxy-4-fluoropiperidine-1-carboxylate (CID 140876664) is tert-butyl (3S,4S)-3-(6-aminopyridazin-3-yl)oxy-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-(6-aminopyridazin-3-yl)oxy-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-(6-aminopyridazin-3-yl)oxy-4-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](F)[C@@H](Oc2ccc(N)nn2)C1.
What is the InChIKey of tert-butyl (3S,4S)-3-(6-aminopyridazin-3-yl)oxy-4-fluoropiperidine-1-carboxylate?
The InChIKey is DBBMQXUNQNTAMG-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H21FN4O3/c1-14(2,3)22-13(20)19-7-6-9(15)10(8-19)21-12-5-4-11(16)17-18-12/h4-5,9-10H,6-8H2,1-3H3,(H2,16,17)/t9-,10-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-(6-aminopyridazin-3-yl)oxy-4-fluoropiperidine-1-carboxylate?
tert-butyl (3S,4S)-3-(6-aminopyridazin-3-yl)oxy-4-fluoropiperidine-1-carboxylate has a molecular weight of 312.35 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-(6-aminopyridazin-3-yl)oxy-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 140876664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).