tert-butyl (2S,4S)-2-[[(6-chloropyridazin-3-yl)amino]methyl]-4-fluoropyrrolidine-1-carboxylate

C14H20ClFN4O2 — CID 155305608

IUPACtert-butyl (2S,4S)-2-[[(6-chloropyridazin-3-yl)amino]methyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1CNc1ccc(Cl)nn1
InChIInChI=1S/C14H20ClFN4O2/c1-14(2,3)22-13(21)20-8-9(16)6-10(20)7-17-12-5-4-11(15)18-19-12/h4-5,9-10H,6-8H2,1-3H3,(H,17,19)/t9-,10-/m0/s1
InChIKeyIFKVGTXHJMIKQD-UWVGGRQHSA-N
MW330.79 g/mol
LogP2.89
Rot. Bonds3

About tert-butyl (2S,4S)-2-[[(6-chloropyridazin-3-yl)amino]methyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[[(6-chloropyridazin-3-yl)amino]methyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 155305608) has the molecular formula C14H20ClFN4O2 and a molecular weight of 330.79 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[[(6-chloropyridazin-3-yl)amino]methyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[[(6-chloropyridazin-3-yl)amino]methyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID155305608
Molecular FormulaC14H20ClFN4O2
Molecular Weight330.79 g/mol
Exact Mass330.13
IUPAC Nametert-butyl (2S,4S)-2-[[(6-chloropyridazin-3-yl)amino]methyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1CNc1ccc(Cl)nn1
InChIInChI=1S/C14H20ClFN4O2/c1-14(2,3)22-13(21)20-8-9(16)6-10(20)7-17-12-5-4-11(15)18-19-12/h4-5,9-10H,6-8H2,1-3H3,(H,17,19)/t9-,10-/m0/s1
InChIKeyIFKVGTXHJMIKQD-UWVGGRQHSA-N
XLogP2.89
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S,4S)-2-[[(6-chloropyridazin-3-yl)amino]methyl]-4-fluoropyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-fluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 75217731
tert-butyl 4-[[(6-chloropyridazin-3-yl)amino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 142582601
tert-butyl 3-[(6-chloropyridazin-3-yl)amino]azetidine-1-carboxylate
CID 146078205
tert-butyl 4-fluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 25001212
tert-butyl (2R)-2-[[(6-methylpyridazin-3-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176543
tert-butyl (2R,5R)-5-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate
CID 134827916
tert-butyl (2S)-4-fluoro-2-methylpyrrolidine-1-carboxylate
CID 118296593
tert-butyl (2S,4S)-4-fluoro-2-[[(4-methoxycarbonylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate
CID 58778460
tert-butyl (2R,4R)-2-[2-(benzenesulfonamido)ethyl]-4-fluoropyrrolidine-1-carboxylate
CID 126627836
tert-butyl N-(6-chloropyridazin-3-yl)carbamate
CID 57415766
4-[[(6-chloropyridazin-3-yl)amino]methyl]piperidine-1-carboxylic acid
CID 91243111
tert-butyl (1S,4S,6S)-4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59396005

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[[(6-chloropyridazin-3-yl)amino]methyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[[(6-chloropyridazin-3-yl)amino]methyl]-4-fluoropyrrolidine-1-carboxylate (CID 155305608) is tert-butyl (2S,4S)-2-[[(6-chloropyridazin-3-yl)amino]methyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[[(6-chloropyridazin-3-yl)amino]methyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[[(6-chloropyridazin-3-yl)amino]methyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1CNc1ccc(Cl)nn1.
What is the InChIKey of tert-butyl (2S,4S)-2-[[(6-chloropyridazin-3-yl)amino]methyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is IFKVGTXHJMIKQD-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H20ClFN4O2/c1-14(2,3)22-13(21)20-8-9(16)6-10(20)7-17-12-5-4-11(15)18-19-12/h4-5,9-10H,6-8H2,1-3H3,(H,17,19)/t9-,10-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[[(6-chloropyridazin-3-yl)amino]methyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[[(6-chloropyridazin-3-yl)amino]methyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 330.79 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[[(6-chloropyridazin-3-yl)amino]methyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 155305608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).