tert-butyl (5R)-5-[(6-chloropyridazin-3-yl)amino]-3,3-difluoropiperidine-1-carboxylate

C14H19ClF2N4O2 — CID 175723800

IUPACtert-butyl (5R)-5-[(6-chloropyridazin-3-yl)amino]-3,3-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Nc2ccc(Cl)nn2)CC(F)(F)C1
InChIInChI=1S/C14H19ClF2N4O2/c1-13(2,3)23-12(22)21-7-9(6-14(16,17)8-21)18-11-5-4-10(15)19-20-11/h4-5,9H,6-8H2,1-3H3,(H,18,20)/t9-/m1/s1
InChIKeyCSCXDPRXPKCGMM-SECBINFHSA-N
MW348.78 g/mol
LogP3.19
Rot. Bonds2

About tert-butyl (5R)-5-[(6-chloropyridazin-3-yl)amino]-3,3-difluoropiperidine-1-carboxylate

tert-butyl (5R)-5-[(6-chloropyridazin-3-yl)amino]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 175723800) has the molecular formula C14H19ClF2N4O2 and a molecular weight of 348.78 g/mol. Its IUPAC name is tert-butyl (5R)-5-[(6-chloropyridazin-3-yl)amino]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-5-[(6-chloropyridazin-3-yl)amino]-3,3-difluoropiperidine-1-carboxylate
PubChem CID175723800
Molecular FormulaC14H19ClF2N4O2
Molecular Weight348.78 g/mol
Exact Mass348.12
IUPAC Nametert-butyl (5R)-5-[(6-chloropyridazin-3-yl)amino]-3,3-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Nc2ccc(Cl)nn2)CC(F)(F)C1
InChIInChI=1S/C14H19ClF2N4O2/c1-13(2,3)23-12(22)21-7-9(6-14(16,17)8-21)18-11-5-4-10(15)19-20-11/h4-5,9H,6-8H2,1-3H3,(H,18,20)/t9-/m1/s1
InChIKeyCSCXDPRXPKCGMM-SECBINFHSA-N
XLogP3.19
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.78
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-5-[(6-chloropyridazin-3-yl)amino]-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (5R)-5-[(6-chloropyridazin-3-yl)amino]-3,3-difluoropiperidine-1-carboxylate (CID 175723800) is tert-butyl (5R)-5-[(6-chloropyridazin-3-yl)amino]-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (5R)-5-[(6-chloropyridazin-3-yl)amino]-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (5R)-5-[(6-chloropyridazin-3-yl)amino]-3,3-difluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](Nc2ccc(Cl)nn2)CC(F)(F)C1.
What is the InChIKey of tert-butyl (5R)-5-[(6-chloropyridazin-3-yl)amino]-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is CSCXDPRXPKCGMM-SECBINFHSA-N. The full InChI is InChI=1S/C14H19ClF2N4O2/c1-13(2,3)23-12(22)21-7-9(6-14(16,17)8-21)18-11-5-4-10(15)19-20-11/h4-5,9H,6-8H2,1-3H3,(H,18,20)/t9-/m1/s1.
What are the key properties of tert-butyl (5R)-5-[(6-chloropyridazin-3-yl)amino]-3,3-difluoropiperidine-1-carboxylate?
tert-butyl (5R)-5-[(6-chloropyridazin-3-yl)amino]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 348.78 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-5-[(6-chloropyridazin-3-yl)amino]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 175723800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).