tert-butyl N-[1-oxo-1-[(1-phenylazetidin-3-yl)amino]-3-pyridazin-4-ylpropan-2-yl]carbamate

C21H27N5O3 — CID 166280585

IUPACtert-butyl N-[1-oxo-1-[(1-phenylazetidin-3-yl)amino]-3-pyridazin-4-ylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccnnc1)C(=O)NC1CN(c2ccccc2)C1
InChIInChI=1S/C21H27N5O3/c1-21(2,3)29-20(28)25-18(11-15-9-10-22-23-12-15)19(27)24-16-13-26(14-16)17-7-5-4-6-8-17/h4-10,12,16,18H,11,13-14H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyLYJHDDLLDYXRFL-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.92
Rot. Bonds6

About tert-butyl N-[1-oxo-1-[(1-phenylazetidin-3-yl)amino]-3-pyridazin-4-ylpropan-2-yl]carbamate

tert-butyl N-[1-oxo-1-[(1-phenylazetidin-3-yl)amino]-3-pyridazin-4-ylpropan-2-yl]carbamate (PubChem CID 166280585) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is tert-butyl N-[1-oxo-1-[(1-phenylazetidin-3-yl)amino]-3-pyridazin-4-ylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-oxo-1-[(1-phenylazetidin-3-yl)amino]-3-pyridazin-4-ylpropan-2-yl]carbamate
PubChem CID166280585
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Nametert-butyl N-[1-oxo-1-[(1-phenylazetidin-3-yl)amino]-3-pyridazin-4-ylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccnnc1)C(=O)NC1CN(c2ccccc2)C1
InChIInChI=1S/C21H27N5O3/c1-21(2,3)29-20(28)25-18(11-15-9-10-22-23-12-15)19(27)24-16-13-26(14-16)17-7-5-4-6-8-17/h4-10,12,16,18H,11,13-14H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyLYJHDDLLDYXRFL-UHFFFAOYSA-N
XLogP1.92
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-oxo-1-[(1-phenylazetidin-3-yl)amino]-3-pyridazin-4-ylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-oxo-1-[(1-phenylazetidin-3-yl)amino]-3-pyridazin-4-ylpropan-2-yl]carbamate (CID 166280585) is tert-butyl N-[1-oxo-1-[(1-phenylazetidin-3-yl)amino]-3-pyridazin-4-ylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-oxo-1-[(1-phenylazetidin-3-yl)amino]-3-pyridazin-4-ylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-oxo-1-[(1-phenylazetidin-3-yl)amino]-3-pyridazin-4-ylpropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccnnc1)C(=O)NC1CN(c2ccccc2)C1.
What is the InChIKey of tert-butyl N-[1-oxo-1-[(1-phenylazetidin-3-yl)amino]-3-pyridazin-4-ylpropan-2-yl]carbamate?
The InChIKey is LYJHDDLLDYXRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-21(2,3)29-20(28)25-18(11-15-9-10-22-23-12-15)19(27)24-16-13-26(14-16)17-7-5-4-6-8-17/h4-10,12,16,18H,11,13-14H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of tert-butyl N-[1-oxo-1-[(1-phenylazetidin-3-yl)amino]-3-pyridazin-4-ylpropan-2-yl]carbamate?
tert-butyl N-[1-oxo-1-[(1-phenylazetidin-3-yl)amino]-3-pyridazin-4-ylpropan-2-yl]carbamate has a molecular weight of 397.48 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-oxo-1-[(1-phenylazetidin-3-yl)amino]-3-pyridazin-4-ylpropan-2-yl]carbamate is sourced from PubChem (CID 166280585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).