2-[2-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-oxoethyl]pyridazin-3-one

C14H21N3O4S — CID 97417147

IUPAC2-[2-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-oxoethyl]pyridazin-3-one
SMILESCC(C)(C)S(=O)(=O)[C@@H]1CCN(C(=O)Cn2ncccc2=O)C1
InChIInChI=1S/C14H21N3O4S/c1-14(2,3)22(20,21)11-6-8-16(9-11)13(19)10-17-12(18)5-4-7-15-17/h4-5,7,11H,6,8-10H2,1-3H3/t11-/m1/s1
InChIKeyNSZIIUGTAXXASF-LLVKDONJSA-N
MW327.41 g/mol
LogP0.06
Rot. Bonds3

About 2-[2-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-oxoethyl]pyridazin-3-one

2-[2-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-oxoethyl]pyridazin-3-one (PubChem CID 97417147) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-[2-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-oxoethyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[2-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-oxoethyl]pyridazin-3-one
PubChem CID97417147
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name2-[2-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-oxoethyl]pyridazin-3-one
SMILESCC(C)(C)S(=O)(=O)[C@@H]1CCN(C(=O)Cn2ncccc2=O)C1
InChIInChI=1S/C14H21N3O4S/c1-14(2,3)22(20,21)11-6-8-16(9-11)13(19)10-17-12(18)5-4-7-15-17/h4-5,7,11H,6,8-10H2,1-3H3/t11-/m1/s1
InChIKeyNSZIIUGTAXXASF-LLVKDONJSA-N
XLogP0.06
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-oxoethyl]pyridazin-3-one?
The IUPAC name of 2-[2-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-oxoethyl]pyridazin-3-one (CID 97417147) is 2-[2-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-oxoethyl]pyridazin-3-one.
What is the SMILES notation for 2-[2-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-oxoethyl]pyridazin-3-one?
The canonical SMILES for 2-[2-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-oxoethyl]pyridazin-3-one is CC(C)(C)S(=O)(=O)[C@@H]1CCN(C(=O)Cn2ncccc2=O)C1.
What is the InChIKey of 2-[2-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-oxoethyl]pyridazin-3-one?
The InChIKey is NSZIIUGTAXXASF-LLVKDONJSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-14(2,3)22(20,21)11-6-8-16(9-11)13(19)10-17-12(18)5-4-7-15-17/h4-5,7,11H,6,8-10H2,1-3H3/t11-/m1/s1.
What are the key properties of 2-[2-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-oxoethyl]pyridazin-3-one?
2-[2-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-oxoethyl]pyridazin-3-one has a molecular weight of 327.41 g/mol, XLogP of 0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-oxoethyl]pyridazin-3-one is sourced from PubChem (CID 97417147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).