tert-butyl (2S)-2-[(6-chloropyridazin-3-yl)sulfonylmethyl]pyrrolidine-1-carboxylate

C14H20ClN3O4S — CID 97172959

IUPACtert-butyl (2S)-2-[(6-chloropyridazin-3-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CS(=O)(=O)c1ccc(Cl)nn1
InChIInChI=1S/C14H20ClN3O4S/c1-14(2,3)22-13(19)18-8-4-5-10(18)9-23(20,21)12-7-6-11(15)16-17-12/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1
InChIKeyQROAIZDBZIKYEN-JTQLQIEISA-N
MW361.85 g/mol
LogP2.30
Rot. Bonds3

About tert-butyl (2S)-2-[(6-chloropyridazin-3-yl)sulfonylmethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(6-chloropyridazin-3-yl)sulfonylmethyl]pyrrolidine-1-carboxylate (PubChem CID 97172959) has the molecular formula C14H20ClN3O4S and a molecular weight of 361.85 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(6-chloropyridazin-3-yl)sulfonylmethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(6-chloropyridazin-3-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
PubChem CID97172959
Molecular FormulaC14H20ClN3O4S
Molecular Weight361.85 g/mol
Exact Mass361.09
IUPAC Nametert-butyl (2S)-2-[(6-chloropyridazin-3-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CS(=O)(=O)c1ccc(Cl)nn1
InChIInChI=1S/C14H20ClN3O4S/c1-14(2,3)22-13(19)18-8-4-5-10(18)9-23(20,21)12-7-6-11(15)16-17-12/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1
InChIKeyQROAIZDBZIKYEN-JTQLQIEISA-N
XLogP2.30
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 71631465
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CID 97172970
tert-butyl (2S)-2-[(6-chloropyridazin-3-yl)oxymethyl]piperidine-1-carboxylate
CID 95731974
tert-butyl (2S)-2-[(4-methylpyrimidin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
CID 97176679
tert-butyl (2R)-2-[[(6-chloropyridazin-3-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167124
tert-butyl (2S)-2-[[(6-chloropyridazin-3-yl)methyl-methylamino]methyl]piperidine-1-carboxylate
CID 97167241
tert-butyl (2R)-2-ethylpiperidine-1-carboxylate
CID 45095102
tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 11760051
tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate
CID 106636403
tert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 13008759
tert-butyl (2S)-2-(2-amino-2-oxoethyl)pyrrolidine-1-carboxylate
CID 129403343
tert-butyl 2-[[4-[2-chloro-4-isothiocyanato-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]pyrrolidine-1-carboxylate
CID 118624895

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(6-chloropyridazin-3-yl)sulfonylmethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(6-chloropyridazin-3-yl)sulfonylmethyl]pyrrolidine-1-carboxylate (CID 97172959) is tert-butyl (2S)-2-[(6-chloropyridazin-3-yl)sulfonylmethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(6-chloropyridazin-3-yl)sulfonylmethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(6-chloropyridazin-3-yl)sulfonylmethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1CS(=O)(=O)c1ccc(Cl)nn1.
What is the InChIKey of tert-butyl (2S)-2-[(6-chloropyridazin-3-yl)sulfonylmethyl]pyrrolidine-1-carboxylate?
The InChIKey is QROAIZDBZIKYEN-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20ClN3O4S/c1-14(2,3)22-13(19)18-8-4-5-10(18)9-23(20,21)12-7-6-11(15)16-17-12/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(6-chloropyridazin-3-yl)sulfonylmethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(6-chloropyridazin-3-yl)sulfonylmethyl]pyrrolidine-1-carboxylate has a molecular weight of 361.85 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(6-chloropyridazin-3-yl)sulfonylmethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97172959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).