tert-butyl 4-(3-chloro-4-methyl-6-oxopyridazin-1-yl)piperidine-1-carboxylate

C15H22ClN3O3 — CID 138115330

IUPACtert-butyl 4-(3-chloro-4-methyl-6-oxopyridazin-1-yl)piperidine-1-carboxylate
SMILESCc1cc(=O)n(C2CCN(C(=O)OC(C)(C)C)CC2)nc1Cl
InChIInChI=1S/C15H22ClN3O3/c1-10-9-12(20)19(17-13(10)16)11-5-7-18(8-6-11)14(21)22-15(2,3)4/h9,11H,5-8H2,1-4H3
InChIKeyHIVUQXFGZFACRP-UHFFFAOYSA-N
MW327.81 g/mol
LogP2.78
Rot. Bonds1

About tert-butyl 4-(3-chloro-4-methyl-6-oxopyridazin-1-yl)piperidine-1-carboxylate

tert-butyl 4-(3-chloro-4-methyl-6-oxopyridazin-1-yl)piperidine-1-carboxylate (PubChem CID 138115330) has the molecular formula C15H22ClN3O3 and a molecular weight of 327.81 g/mol. Its IUPAC name is tert-butyl 4-(3-chloro-4-methyl-6-oxopyridazin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-chloro-4-methyl-6-oxopyridazin-1-yl)piperidine-1-carboxylate
PubChem CID138115330
Molecular FormulaC15H22ClN3O3
Molecular Weight327.81 g/mol
Exact Mass327.13
IUPAC Nametert-butyl 4-(3-chloro-4-methyl-6-oxopyridazin-1-yl)piperidine-1-carboxylate
SMILESCc1cc(=O)n(C2CCN(C(=O)OC(C)(C)C)CC2)nc1Cl
InChIInChI=1S/C15H22ClN3O3/c1-10-9-12(20)19(17-13(10)16)11-5-7-18(8-6-11)14(21)22-15(2,3)4/h9,11H,5-8H2,1-4H3
InChIKeyHIVUQXFGZFACRP-UHFFFAOYSA-N
XLogP2.78
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 68874609
CID 68874609
CID 156499776
CID 156499776
CID 168963422
CID 168963422

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-chloro-4-methyl-6-oxopyridazin-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-chloro-4-methyl-6-oxopyridazin-1-yl)piperidine-1-carboxylate (CID 138115330) is tert-butyl 4-(3-chloro-4-methyl-6-oxopyridazin-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-chloro-4-methyl-6-oxopyridazin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-chloro-4-methyl-6-oxopyridazin-1-yl)piperidine-1-carboxylate is Cc1cc(=O)n(C2CCN(C(=O)OC(C)(C)C)CC2)nc1Cl.
What is the InChIKey of tert-butyl 4-(3-chloro-4-methyl-6-oxopyridazin-1-yl)piperidine-1-carboxylate?
The InChIKey is HIVUQXFGZFACRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O3/c1-10-9-12(20)19(17-13(10)16)11-5-7-18(8-6-11)14(21)22-15(2,3)4/h9,11H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(3-chloro-4-methyl-6-oxopyridazin-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(3-chloro-4-methyl-6-oxopyridazin-1-yl)piperidine-1-carboxylate has a molecular weight of 327.81 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-chloro-4-methyl-6-oxopyridazin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 138115330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).