[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[3-(2-oxoethyl)cyclobutyl]carbamate

C15H19ClN4O4 — CID 160796904

IUPAC[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[3-(2-oxoethyl)cyclobutyl]carbamate
SMILESO=CCC1CC(NC(=O)O[C@@H]2CCN(c3cn[nH]c(=O)c3Cl)C2)C1
InChIInChI=1S/C15H19ClN4O4/c16-13-12(7-17-19-14(13)22)20-3-1-11(8-20)24-15(23)18-10-5-9(6-10)2-4-21/h4,7,9-11H,1-3,5-6,8H2,(H,18,23)(H,19,22)/t9?,10?,11-/m1/s1
InChIKeySCOGDTQLJJEOSR-VQXHTEKXSA-N
MW354.79 g/mol
LogP1.10
Rot. Bonds5

About [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[3-(2-oxoethyl)cyclobutyl]carbamate

[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[3-(2-oxoethyl)cyclobutyl]carbamate (PubChem CID 160796904) has the molecular formula C15H19ClN4O4 and a molecular weight of 354.79 g/mol. Its IUPAC name is [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[3-(2-oxoethyl)cyclobutyl]carbamate.

Molecular Properties

Compound Name[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[3-(2-oxoethyl)cyclobutyl]carbamate
PubChem CID160796904
Molecular FormulaC15H19ClN4O4
Molecular Weight354.79 g/mol
Exact Mass354.11
IUPAC Name[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[3-(2-oxoethyl)cyclobutyl]carbamate
SMILESO=CCC1CC(NC(=O)O[C@@H]2CCN(c3cn[nH]c(=O)c3Cl)C2)C1
InChIInChI=1S/C15H19ClN4O4/c16-13-12(7-17-19-14(13)22)20-3-1-11(8-20)24-15(23)18-10-5-9(6-10)2-4-21/h4,7,9-11H,1-3,5-6,8H2,(H,18,23)(H,19,22)/t9?,10?,11-/m1/s1
InChIKeySCOGDTQLJJEOSR-VQXHTEKXSA-N
XLogP1.10
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[3-(2-oxoethyl)cyclobutyl]carbamate?
The IUPAC name of [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[3-(2-oxoethyl)cyclobutyl]carbamate (CID 160796904) is [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[3-(2-oxoethyl)cyclobutyl]carbamate.
What is the SMILES notation for [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[3-(2-oxoethyl)cyclobutyl]carbamate?
The canonical SMILES for [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[3-(2-oxoethyl)cyclobutyl]carbamate is O=CCC1CC(NC(=O)O[C@@H]2CCN(c3cn[nH]c(=O)c3Cl)C2)C1.
What is the InChIKey of [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[3-(2-oxoethyl)cyclobutyl]carbamate?
The InChIKey is SCOGDTQLJJEOSR-VQXHTEKXSA-N. The full InChI is InChI=1S/C15H19ClN4O4/c16-13-12(7-17-19-14(13)22)20-3-1-11(8-20)24-15(23)18-10-5-9(6-10)2-4-21/h4,7,9-11H,1-3,5-6,8H2,(H,18,23)(H,19,22)/t9?,10?,11-/m1/s1.
What are the key properties of [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[3-(2-oxoethyl)cyclobutyl]carbamate?
[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[3-(2-oxoethyl)cyclobutyl]carbamate has a molecular weight of 354.79 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[3-(2-oxoethyl)cyclobutyl]carbamate is sourced from PubChem (CID 160796904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).