tert-butyl 4-[4-[[(3S)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]amino]phenoxy]piperidine-1-carboxylate

C25H33N5O4 — CID 86702075

IUPACtert-butyl 4-[4-[[(3S)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]amino]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(NC(=O)[C@H]3CCN(c4cccnn4)C3)cc2)CC1
InChIInChI=1S/C25H33N5O4/c1-25(2,3)34-24(32)29-15-11-21(12-16-29)33-20-8-6-19(7-9-20)27-23(31)18-10-14-30(17-18)22-5-4-13-26-28-22/h4-9,13,18,21H,10-12,14-17H2,1-3H3,(H,27,31)/t18-/m0/s1
InChIKeyLHCCVGOWBOITSW-SFHVURJKSA-N
MW467.57 g/mol
LogP3.72
Rot. Bonds5

About tert-butyl 4-[4-[[(3S)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]amino]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[[(3S)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]amino]phenoxy]piperidine-1-carboxylate (PubChem CID 86702075) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is tert-butyl 4-[4-[[(3S)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]amino]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[(3S)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]amino]phenoxy]piperidine-1-carboxylate
PubChem CID86702075
Molecular FormulaC25H33N5O4
Molecular Weight467.57 g/mol
Exact Mass467.25
IUPAC Nametert-butyl 4-[4-[[(3S)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]amino]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(NC(=O)[C@H]3CCN(c4cccnn4)C3)cc2)CC1
InChIInChI=1S/C25H33N5O4/c1-25(2,3)34-24(32)29-15-11-21(12-16-29)33-20-8-6-19(7-9-20)27-23(31)18-10-14-30(17-18)22-5-4-13-26-28-22/h4-9,13,18,21H,10-12,14-17H2,1-3H3,(H,27,31)/t18-/m0/s1
InChIKeyLHCCVGOWBOITSW-SFHVURJKSA-N
XLogP3.72
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-[[(3S)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]amino]phenoxy]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]piperidine-1-carboxylate
CID 23366945
1-pyridazin-3-yl-N-pyridin-3-ylpyrrolidine-3-carboxamide
CID 110269133
N-[4-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide
CID 140621498
N-[4-[1-(2-methylbenzoyl)azetidin-3-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide
CID 140621522
1-pyridazin-3-yl-N-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]phenyl]pyrrolidine-3-carboxamide
CID 90012344
N-[4-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]oxyphenyl]-1-pyridin-3-ylpyrrolidine-3-carboxamide
CID 140621510
tert-butyl 4-[4-[[1-(6-fluoropyridazin-3-yl)azetidine-3-carbonyl]amino]phenyl]piperidine-1-carboxylate
CID 86702082
tert-butyl (3R)-3-pyridazin-3-yloxypyrrolidine-1-carboxylate
CID 129411647
tert-butyl N-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]carbamate;molecular hydrogen
CID 145321014
N-[4-(1-tert-butylpiperidin-4-yl)oxyphenyl]-1-pyridin-3-ylazetidine-3-carboxamide
CID 90012220
(3S)-N-(5-methyl-1H-pyrazol-3-yl)-1-pyridazin-3-ylpyrrolidine-3-carboxamide
CID 125013785
tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate
CID 18700263

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[(3S)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]amino]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[(3S)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]amino]phenoxy]piperidine-1-carboxylate (CID 86702075) is tert-butyl 4-[4-[[(3S)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]amino]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[(3S)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]amino]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[(3S)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]amino]phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(NC(=O)[C@H]3CCN(c4cccnn4)C3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[(3S)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]amino]phenoxy]piperidine-1-carboxylate?
The InChIKey is LHCCVGOWBOITSW-SFHVURJKSA-N. The full InChI is InChI=1S/C25H33N5O4/c1-25(2,3)34-24(32)29-15-11-21(12-16-29)33-20-8-6-19(7-9-20)27-23(31)18-10-14-30(17-18)22-5-4-13-26-28-22/h4-9,13,18,21H,10-12,14-17H2,1-3H3,(H,27,31)/t18-/m0/s1.
What are the key properties of tert-butyl 4-[4-[[(3S)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]amino]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-[[(3S)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]amino]phenoxy]piperidine-1-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[(3S)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]amino]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 86702075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).