tert-butyl 4-(5-pyridazin-4-yl-2,3-dihydro-1-benzofuran-2-yl)piperidine-1-carboxylate

C22H27N3O3 — CID 67990213

IUPACtert-butyl 4-(5-pyridazin-4-yl-2,3-dihydro-1-benzofuran-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2Cc3cc(-c4ccnnc4)ccc3O2)CC1
InChIInChI=1S/C22H27N3O3/c1-22(2,3)28-21(26)25-10-7-15(8-11-25)20-13-18-12-16(4-5-19(18)27-20)17-6-9-23-24-14-17/h4-6,9,12,14-15,20H,7-8,10-11,13H2,1-3H3
InChIKeyMTCZWJDCKHRABV-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.09
Rot. Bonds2

About tert-butyl 4-(5-pyridazin-4-yl-2,3-dihydro-1-benzofuran-2-yl)piperidine-1-carboxylate

tert-butyl 4-(5-pyridazin-4-yl-2,3-dihydro-1-benzofuran-2-yl)piperidine-1-carboxylate (PubChem CID 67990213) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is tert-butyl 4-(5-pyridazin-4-yl-2,3-dihydro-1-benzofuran-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-pyridazin-4-yl-2,3-dihydro-1-benzofuran-2-yl)piperidine-1-carboxylate
PubChem CID67990213
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Nametert-butyl 4-(5-pyridazin-4-yl-2,3-dihydro-1-benzofuran-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2Cc3cc(-c4ccnnc4)ccc3O2)CC1
InChIInChI=1S/C22H27N3O3/c1-22(2,3)28-21(26)25-10-7-15(8-11-25)20-13-18-12-16(4-5-19(18)27-20)17-6-9-23-24-14-17/h4-6,9,12,14-15,20H,7-8,10-11,13H2,1-3H3
InChIKeyMTCZWJDCKHRABV-UHFFFAOYSA-N
XLogP4.09
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[5-(3-methyl-5-methylsulfonyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate
CID 71115064
tert-butyl 4-[5-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate
CID 67990234
tert-butyl 4-[5-[4-(aminomethyl)phenyl]-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
CID 67990233
tert-butyl 4-[5-(4-ethylsulfonylphenyl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
CID 57389311
5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4H-1,3-benzodioxin-6-yl]pyridine-2-carboxylic acid
CID 70946032
tert-butyl 4-[6-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate
CID 69013164
(2S,3R)-3-cyclopropyl-2-methyl-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 170654468
tert-butyl 4-[6-[5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]thiophen-2-yl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate
CID 70946045
tert-butyl 5-pyridazin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 169312691
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylic acid
CID 74788423
tert-butyl 4-[2-(2,4-dimethylpentan-3-yl)-4-pyridinyl]piperidine-1-carboxylate
CID 165372589
tert-butyl 4-[(3S)-5-oxopyrrolidin-3-yl]piperidine-1-carboxylate
CID 97300200

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-pyridazin-4-yl-2,3-dihydro-1-benzofuran-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-pyridazin-4-yl-2,3-dihydro-1-benzofuran-2-yl)piperidine-1-carboxylate (CID 67990213) is tert-butyl 4-(5-pyridazin-4-yl-2,3-dihydro-1-benzofuran-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-pyridazin-4-yl-2,3-dihydro-1-benzofuran-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-pyridazin-4-yl-2,3-dihydro-1-benzofuran-2-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2Cc3cc(-c4ccnnc4)ccc3O2)CC1.
What is the InChIKey of tert-butyl 4-(5-pyridazin-4-yl-2,3-dihydro-1-benzofuran-2-yl)piperidine-1-carboxylate?
The InChIKey is MTCZWJDCKHRABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-22(2,3)28-21(26)25-10-7-15(8-11-25)20-13-18-12-16(4-5-19(18)27-20)17-6-9-23-24-14-17/h4-6,9,12,14-15,20H,7-8,10-11,13H2,1-3H3.
What are the key properties of tert-butyl 4-(5-pyridazin-4-yl-2,3-dihydro-1-benzofuran-2-yl)piperidine-1-carboxylate?
tert-butyl 4-(5-pyridazin-4-yl-2,3-dihydro-1-benzofuran-2-yl)piperidine-1-carboxylate has a molecular weight of 381.48 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-pyridazin-4-yl-2,3-dihydro-1-benzofuran-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 67990213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).