tert-butyl-[6-(1-methyl-2-oxopyrrolidin-3-yl)pyridazin-3-yl]carbamic acid

C14H20N4O3 — CID 178066836

IUPACtert-butyl-[6-(1-methyl-2-oxopyrrolidin-3-yl)pyridazin-3-yl]carbamic acid
SMILESCN1CCC(c2ccc(N(C(=O)O)C(C)(C)C)nn2)C1=O
InChIInChI=1S/C14H20N4O3/c1-14(2,3)18(13(20)21)11-6-5-10(15-16-11)9-7-8-17(4)12(9)19/h5-6,9H,7-8H2,1-4H3,(H,20,21)
InChIKeyXPTTYCHWKLENLE-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.71
Rot. Bonds2

About tert-butyl-[6-(1-methyl-2-oxopyrrolidin-3-yl)pyridazin-3-yl]carbamic acid

tert-butyl-[6-(1-methyl-2-oxopyrrolidin-3-yl)pyridazin-3-yl]carbamic acid (PubChem CID 178066836) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is tert-butyl-[6-(1-methyl-2-oxopyrrolidin-3-yl)pyridazin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[6-(1-methyl-2-oxopyrrolidin-3-yl)pyridazin-3-yl]carbamic acid
PubChem CID178066836
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Nametert-butyl-[6-(1-methyl-2-oxopyrrolidin-3-yl)pyridazin-3-yl]carbamic acid
SMILESCN1CCC(c2ccc(N(C(=O)O)C(C)(C)C)nn2)C1=O
InChIInChI=1S/C14H20N4O3/c1-14(2,3)18(13(20)21)11-6-5-10(15-16-11)9-7-8-17(4)12(9)19/h5-6,9H,7-8H2,1-4H3,(H,20,21)
InChIKeyXPTTYCHWKLENLE-UHFFFAOYSA-N
XLogP1.71
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[6-(1-methyl-2-oxopyrrolidin-3-yl)pyridazin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[6-(1-methyl-2-oxopyrrolidin-3-yl)pyridazin-3-yl]carbamic acid (CID 178066836) is tert-butyl-[6-(1-methyl-2-oxopyrrolidin-3-yl)pyridazin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[6-(1-methyl-2-oxopyrrolidin-3-yl)pyridazin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[6-(1-methyl-2-oxopyrrolidin-3-yl)pyridazin-3-yl]carbamic acid is CN1CCC(c2ccc(N(C(=O)O)C(C)(C)C)nn2)C1=O.
What is the InChIKey of tert-butyl-[6-(1-methyl-2-oxopyrrolidin-3-yl)pyridazin-3-yl]carbamic acid?
The InChIKey is XPTTYCHWKLENLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-14(2,3)18(13(20)21)11-6-5-10(15-16-11)9-7-8-17(4)12(9)19/h5-6,9H,7-8H2,1-4H3,(H,20,21).
What are the key properties of tert-butyl-[6-(1-methyl-2-oxopyrrolidin-3-yl)pyridazin-3-yl]carbamic acid?
tert-butyl-[6-(1-methyl-2-oxopyrrolidin-3-yl)pyridazin-3-yl]carbamic acid has a molecular weight of 292.34 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[6-(1-methyl-2-oxopyrrolidin-3-yl)pyridazin-3-yl]carbamic acid is sourced from PubChem (CID 178066836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).