tert-butyl 4-[(4-oxo-3H-phthalazin-1-yl)oxy]piperidine-1-carboxylate

C18H23N3O4 — CID 142713810

IUPACtert-butyl 4-[(4-oxo-3H-phthalazin-1-yl)oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2n[nH]c(=O)c3ccccc23)CC1
InChIInChI=1S/C18H23N3O4/c1-18(2,3)25-17(23)21-10-8-12(9-11-21)24-16-14-7-5-4-6-13(14)15(22)19-20-16/h4-7,12H,8-11H2,1-3H3,(H,19,22)
InChIKeyHRZJWYWUHNVKBV-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.70
Rot. Bonds2

About tert-butyl 4-[(4-oxo-3H-phthalazin-1-yl)oxy]piperidine-1-carboxylate

tert-butyl 4-[(4-oxo-3H-phthalazin-1-yl)oxy]piperidine-1-carboxylate (PubChem CID 142713810) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is tert-butyl 4-[(4-oxo-3H-phthalazin-1-yl)oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-oxo-3H-phthalazin-1-yl)oxy]piperidine-1-carboxylate
PubChem CID142713810
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Nametert-butyl 4-[(4-oxo-3H-phthalazin-1-yl)oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2n[nH]c(=O)c3ccccc23)CC1
InChIInChI=1S/C18H23N3O4/c1-18(2,3)25-17(23)21-10-8-12(9-11-21)24-16-14-7-5-4-6-13(14)15(22)19-20-16/h4-7,12H,8-11H2,1-3H3,(H,19,22)
InChIKeyHRZJWYWUHNVKBV-UHFFFAOYSA-N
XLogP2.70
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxypyrrolidine-1-carboxylate
CID 136597035
tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxynaphthalen-1-yl]piperazine-1-carboxylate
CID 130367060
tert-butyl 4-[[3-carbamoyl-5-(4-methylsulfonylphenyl)-6-oxo-1H-pyridazin-4-yl]oxy]piperidine-1-carboxylate
CID 67072628
tert-butyl 4-[[5-(4-iodophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]oxy]piperidine-1-carboxylate
CID 163690707
tert-butyl 4-(4-piperazin-1-ylnaphthalen-1-yl)oxypiperidine-1-carboxylate
CID 130377878
tert-butyl 4-(3-oxo-2H-indazol-1-yl)piperidine-1-carboxylate
CID 155248638
tert-butyl 4-(2-amino-6-fluorophenoxy)piperidine-1-carboxylate
CID 53255951
tert-butyl 4-quinolin-5-yloxypiperidine-1-carboxylate
CID 170614892
tert-butyl 4-(1H-indazole-3-carbonyl)piperazine-1-carboxylate
CID 31517577
tert-butyl 4-[(4-aminonaphthalen-1-yl)amino]piperidine-1-carboxylate
CID 130377904
tert-butyl (3S)-3-[[3-methyl-6-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
CID 136597021
tert-butyl 4-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]piperidine-1-carboxylate
CID 137216345

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-oxo-3H-phthalazin-1-yl)oxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-oxo-3H-phthalazin-1-yl)oxy]piperidine-1-carboxylate (CID 142713810) is tert-butyl 4-[(4-oxo-3H-phthalazin-1-yl)oxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-oxo-3H-phthalazin-1-yl)oxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-oxo-3H-phthalazin-1-yl)oxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2n[nH]c(=O)c3ccccc23)CC1.
What is the InChIKey of tert-butyl 4-[(4-oxo-3H-phthalazin-1-yl)oxy]piperidine-1-carboxylate?
The InChIKey is HRZJWYWUHNVKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-18(2,3)25-17(23)21-10-8-12(9-11-21)24-16-14-7-5-4-6-13(14)15(22)19-20-16/h4-7,12H,8-11H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl 4-[(4-oxo-3H-phthalazin-1-yl)oxy]piperidine-1-carboxylate?
tert-butyl 4-[(4-oxo-3H-phthalazin-1-yl)oxy]piperidine-1-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-oxo-3H-phthalazin-1-yl)oxy]piperidine-1-carboxylate is sourced from PubChem (CID 142713810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).