tert-butyl 3-[(6-chloropyridazin-3-yl)sulfanylmethyl]pyrrolidine-1-carboxylate

C14H20ClN3O2S — CID 71302777

IUPACtert-butyl 3-[(6-chloropyridazin-3-yl)sulfanylmethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CSc2ccc(Cl)nn2)C1
InChIInChI=1S/C14H20ClN3O2S/c1-14(2,3)20-13(19)18-7-6-10(8-18)9-21-12-5-4-11(15)16-17-12/h4-5,10H,6-9H2,1-3H3
InChIKeyHSJWKXUEZRRAAE-UHFFFAOYSA-N
MW329.85 g/mol
LogP3.48
Rot. Bonds3

About tert-butyl 3-[(6-chloropyridazin-3-yl)sulfanylmethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(6-chloropyridazin-3-yl)sulfanylmethyl]pyrrolidine-1-carboxylate (PubChem CID 71302777) has the molecular formula C14H20ClN3O2S and a molecular weight of 329.85 g/mol. Its IUPAC name is tert-butyl 3-[(6-chloropyridazin-3-yl)sulfanylmethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(6-chloropyridazin-3-yl)sulfanylmethyl]pyrrolidine-1-carboxylate
PubChem CID71302777
Molecular FormulaC14H20ClN3O2S
Molecular Weight329.85 g/mol
Exact Mass329.10
IUPAC Nametert-butyl 3-[(6-chloropyridazin-3-yl)sulfanylmethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CSc2ccc(Cl)nn2)C1
InChIInChI=1S/C14H20ClN3O2S/c1-14(2,3)20-13(19)18-7-6-10(8-18)9-21-12-5-4-11(15)16-17-12/h4-5,10H,6-9H2,1-3H3
InChIKeyHSJWKXUEZRRAAE-UHFFFAOYSA-N
XLogP3.48
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(6-chloropyridazin-3-yl)sulfanylmethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(6-chloropyridazin-3-yl)sulfanylmethyl]pyrrolidine-1-carboxylate (CID 71302777) is tert-butyl 3-[(6-chloropyridazin-3-yl)sulfanylmethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(6-chloropyridazin-3-yl)sulfanylmethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(6-chloropyridazin-3-yl)sulfanylmethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CSc2ccc(Cl)nn2)C1.
What is the InChIKey of tert-butyl 3-[(6-chloropyridazin-3-yl)sulfanylmethyl]pyrrolidine-1-carboxylate?
The InChIKey is HSJWKXUEZRRAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2S/c1-14(2,3)20-13(19)18-7-6-10(8-18)9-21-12-5-4-11(15)16-17-12/h4-5,10H,6-9H2,1-3H3.
What are the key properties of tert-butyl 3-[(6-chloropyridazin-3-yl)sulfanylmethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(6-chloropyridazin-3-yl)sulfanylmethyl]pyrrolidine-1-carboxylate has a molecular weight of 329.85 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(6-chloropyridazin-3-yl)sulfanylmethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71302777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).