tert-butyl (3R)-3-[(S)-(6-chloropyridazin-3-yl)sulfinyl]piperidine-1-carboxylate

C14H20ClN3O3S — CID 97171907

IUPACtert-butyl (3R)-3-[(S)-(6-chloropyridazin-3-yl)sulfinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]([S@](=O)c2ccc(Cl)nn2)C1
InChIInChI=1S/C14H20ClN3O3S/c1-14(2,3)21-13(19)18-8-4-5-10(9-18)22(20)12-7-6-11(15)16-17-12/h6-7,10H,4-5,8-9H2,1-3H3/t10-,22+/m1/s1
InChIKeyHOJTULYDXACPIB-STFLBKPXSA-N
MW345.85 g/mol
LogP2.64
Rot. Bonds2

About tert-butyl (3R)-3-[(S)-(6-chloropyridazin-3-yl)sulfinyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[(S)-(6-chloropyridazin-3-yl)sulfinyl]piperidine-1-carboxylate (PubChem CID 97171907) has the molecular formula C14H20ClN3O3S and a molecular weight of 345.85 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(S)-(6-chloropyridazin-3-yl)sulfinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(S)-(6-chloropyridazin-3-yl)sulfinyl]piperidine-1-carboxylate
PubChem CID97171907
Molecular FormulaC14H20ClN3O3S
Molecular Weight345.85 g/mol
Exact Mass345.09
IUPAC Nametert-butyl (3R)-3-[(S)-(6-chloropyridazin-3-yl)sulfinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]([S@](=O)c2ccc(Cl)nn2)C1
InChIInChI=1S/C14H20ClN3O3S/c1-14(2,3)21-13(19)18-8-4-5-10(9-18)22(20)12-7-6-11(15)16-17-12/h6-7,10H,4-5,8-9H2,1-3H3/t10-,22+/m1/s1
InChIKeyHOJTULYDXACPIB-STFLBKPXSA-N
XLogP2.64
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[(R)-(6-chloropyridazin-3-yl)sulfinyl]pyrrolidine-1-carboxylate
CID 97171022
tert-butyl (3S)-3-[(S)-(5-methyl-2-pyridinyl)sulfinyl]piperidine-1-carboxylate
CID 97176464
tert-butyl (3S)-3-(2-chloropyrimidin-4-yl)sulfinylpyrrolidine-1-carboxylate
CID 71629397
tert-butyl (3S)-3-[(R)-(2-chloropyrimidin-4-yl)sulfinyl]pyrrolidine-1-carboxylate
CID 97170968
tert-butyl (3R)-3-[(R)-(5-fluoropyrimidin-2-yl)sulfinyl]piperidine-1-carboxylate
CID 97171941
tert-butyl 3-(6-chloropyridazin-3-yl)sulfanylpyrrolidine-1-carboxylate
CID 71302775
tert-butyl 3-(6-chloropyridazin-3-yl)oxypyrrolidine-1-carboxylate
CID 71629716
tert-butyl (3R)-3-[(S)-(6-bromo-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylate
CID 97171025
tert-butyl (3R)-3-[(R)-pyridin-4-ylmethylsulfinyl]piperidine-1-carboxylate
CID 97171991
tert-butyl (3R)-3-(4-chloro-6-methylpyrimidin-2-yl)sulfinylpyrrolidine-1-carboxylate
CID 71634756
tert-butyl (3R)-3-[(S)-(4-chloro-6-methylpyrimidin-2-yl)sulfinyl]pyrrolidine-1-carboxylate
CID 97176779
tert-butyl (3S)-3-[(R)-(4-chloro-6-methylpyrimidin-2-yl)sulfinyl]pyrrolidine-1-carboxylate
CID 97176782

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(S)-(6-chloropyridazin-3-yl)sulfinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(S)-(6-chloropyridazin-3-yl)sulfinyl]piperidine-1-carboxylate (CID 97171907) is tert-butyl (3R)-3-[(S)-(6-chloropyridazin-3-yl)sulfinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(S)-(6-chloropyridazin-3-yl)sulfinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(S)-(6-chloropyridazin-3-yl)sulfinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]([S@](=O)c2ccc(Cl)nn2)C1.
What is the InChIKey of tert-butyl (3R)-3-[(S)-(6-chloropyridazin-3-yl)sulfinyl]piperidine-1-carboxylate?
The InChIKey is HOJTULYDXACPIB-STFLBKPXSA-N. The full InChI is InChI=1S/C14H20ClN3O3S/c1-14(2,3)21-13(19)18-8-4-5-10(9-18)22(20)12-7-6-11(15)16-17-12/h6-7,10H,4-5,8-9H2,1-3H3/t10-,22+/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(S)-(6-chloropyridazin-3-yl)sulfinyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(S)-(6-chloropyridazin-3-yl)sulfinyl]piperidine-1-carboxylate has a molecular weight of 345.85 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(S)-(6-chloropyridazin-3-yl)sulfinyl]piperidine-1-carboxylate is sourced from PubChem (CID 97171907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).