tert-butyl (3S)-4-(3,6-dichloropyridazin-4-yl)-3-formylpiperazine-1-carboxylate

C14H18Cl2N4O3 — CID 176880192

IUPACtert-butyl (3S)-4-(3,6-dichloropyridazin-4-yl)-3-formylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(Cl)nnc2Cl)[C@H](C=O)C1
InChIInChI=1S/C14H18Cl2N4O3/c1-14(2,3)23-13(22)19-4-5-20(9(7-19)8-21)10-6-11(15)17-18-12(10)16/h6,8-9H,4-5,7H2,1-3H3/t9-/m0/s1
InChIKeyUVCWYOPSNUJVCA-VIFPVBQESA-N
MW361.23 g/mol
LogP2.41
Rot. Bonds2

About tert-butyl (3S)-4-(3,6-dichloropyridazin-4-yl)-3-formylpiperazine-1-carboxylate

tert-butyl (3S)-4-(3,6-dichloropyridazin-4-yl)-3-formylpiperazine-1-carboxylate (PubChem CID 176880192) has the molecular formula C14H18Cl2N4O3 and a molecular weight of 361.23 g/mol. Its IUPAC name is tert-butyl (3S)-4-(3,6-dichloropyridazin-4-yl)-3-formylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(3,6-dichloropyridazin-4-yl)-3-formylpiperazine-1-carboxylate
PubChem CID176880192
Molecular FormulaC14H18Cl2N4O3
Molecular Weight361.23 g/mol
Exact Mass360.08
IUPAC Nametert-butyl (3S)-4-(3,6-dichloropyridazin-4-yl)-3-formylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(Cl)nnc2Cl)[C@H](C=O)C1
InChIInChI=1S/C14H18Cl2N4O3/c1-14(2,3)23-13(22)19-4-5-20(9(7-19)8-21)10-6-11(15)17-18-12(10)16/h6,8-9H,4-5,7H2,1-3H3/t9-/m0/s1
InChIKeyUVCWYOPSNUJVCA-VIFPVBQESA-N
XLogP2.41
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.23
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-formyl-4-methylpiperazine-1-carboxylate
CID 117273606
tert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate;ethane
CID 144627218
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 141408813
ethyl 4-(3,6-dichloropyridazin-4-yl)piperazine-1-carboxylate
CID 114011878
tert-butyl (6R)-12-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate
CID 167063485
tert-butyl (3S)-4-(5-chloro-3-pyrrolidin-1-yl-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 178001904
tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 95247753
tert-butyl (3S)-3-[2-(3,6-dichloropyridazin-4-yl)oxyethylamino]piperidine-1-carboxylate
CID 176909060
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl (3R)-4-[2-chloro-6-(methylcarbamoyl)-3-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 178182435
tert-butyl 4-[1-(3-amino-6-chloropyridazin-4-yl)pyrazol-4-yl]piperazine-1-carboxylate
CID 170625882

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(3,6-dichloropyridazin-4-yl)-3-formylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(3,6-dichloropyridazin-4-yl)-3-formylpiperazine-1-carboxylate (CID 176880192) is tert-butyl (3S)-4-(3,6-dichloropyridazin-4-yl)-3-formylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(3,6-dichloropyridazin-4-yl)-3-formylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(3,6-dichloropyridazin-4-yl)-3-formylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(Cl)nnc2Cl)[C@H](C=O)C1.
What is the InChIKey of tert-butyl (3S)-4-(3,6-dichloropyridazin-4-yl)-3-formylpiperazine-1-carboxylate?
The InChIKey is UVCWYOPSNUJVCA-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18Cl2N4O3/c1-14(2,3)23-13(22)19-4-5-20(9(7-19)8-21)10-6-11(15)17-18-12(10)16/h6,8-9H,4-5,7H2,1-3H3/t9-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(3,6-dichloropyridazin-4-yl)-3-formylpiperazine-1-carboxylate?
tert-butyl (3S)-4-(3,6-dichloropyridazin-4-yl)-3-formylpiperazine-1-carboxylate has a molecular weight of 361.23 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(3,6-dichloropyridazin-4-yl)-3-formylpiperazine-1-carboxylate is sourced from PubChem (CID 176880192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).