2-cyclobutyl-2-[[1-(oxolan-3-yl)pyrazol-4-yl]sulfonylamino]propanoic acid

C14H21N3O5S — CID 167795752

IUPAC2-cyclobutyl-2-[[1-(oxolan-3-yl)pyrazol-4-yl]sulfonylamino]propanoic acid
SMILESCC(NS(=O)(=O)c1cnn(C2CCOC2)c1)(C(=O)O)C1CCC1
InChIInChI=1S/C14H21N3O5S/c1-14(13(18)19,10-3-2-4-10)16-23(20,21)12-7-15-17(8-12)11-5-6-22-9-11/h7-8,10-11,16H,2-6,9H2,1H3,(H,18,19)
InChIKeyGRPVEBWVYJFCFD-UHFFFAOYSA-N
MW343.41 g/mol
LogP0.77
Rot. Bonds6

About 2-cyclobutyl-2-[[1-(oxolan-3-yl)pyrazol-4-yl]sulfonylamino]propanoic acid

2-cyclobutyl-2-[[1-(oxolan-3-yl)pyrazol-4-yl]sulfonylamino]propanoic acid (PubChem CID 167795752) has the molecular formula C14H21N3O5S and a molecular weight of 343.41 g/mol. Its IUPAC name is 2-cyclobutyl-2-[[1-(oxolan-3-yl)pyrazol-4-yl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-cyclobutyl-2-[[1-(oxolan-3-yl)pyrazol-4-yl]sulfonylamino]propanoic acid
PubChem CID167795752
Molecular FormulaC14H21N3O5S
Molecular Weight343.41 g/mol
Exact Mass343.12
IUPAC Name2-cyclobutyl-2-[[1-(oxolan-3-yl)pyrazol-4-yl]sulfonylamino]propanoic acid
SMILESCC(NS(=O)(=O)c1cnn(C2CCOC2)c1)(C(=O)O)C1CCC1
InChIInChI=1S/C14H21N3O5S/c1-14(13(18)19,10-3-2-4-10)16-23(20,21)12-7-15-17(8-12)11-5-6-22-9-11/h7-8,10-11,16H,2-6,9H2,1H3,(H,18,19)
InChIKeyGRPVEBWVYJFCFD-UHFFFAOYSA-N
XLogP0.77
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-2-[[1-(oxolan-3-yl)pyrazol-4-yl]sulfonylamino]propanoic acid?
The IUPAC name of 2-cyclobutyl-2-[[1-(oxolan-3-yl)pyrazol-4-yl]sulfonylamino]propanoic acid (CID 167795752) is 2-cyclobutyl-2-[[1-(oxolan-3-yl)pyrazol-4-yl]sulfonylamino]propanoic acid.
What is the SMILES notation for 2-cyclobutyl-2-[[1-(oxolan-3-yl)pyrazol-4-yl]sulfonylamino]propanoic acid?
The canonical SMILES for 2-cyclobutyl-2-[[1-(oxolan-3-yl)pyrazol-4-yl]sulfonylamino]propanoic acid is CC(NS(=O)(=O)c1cnn(C2CCOC2)c1)(C(=O)O)C1CCC1.
What is the InChIKey of 2-cyclobutyl-2-[[1-(oxolan-3-yl)pyrazol-4-yl]sulfonylamino]propanoic acid?
The InChIKey is GRPVEBWVYJFCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5S/c1-14(13(18)19,10-3-2-4-10)16-23(20,21)12-7-15-17(8-12)11-5-6-22-9-11/h7-8,10-11,16H,2-6,9H2,1H3,(H,18,19).
What are the key properties of 2-cyclobutyl-2-[[1-(oxolan-3-yl)pyrazol-4-yl]sulfonylamino]propanoic acid?
2-cyclobutyl-2-[[1-(oxolan-3-yl)pyrazol-4-yl]sulfonylamino]propanoic acid has a molecular weight of 343.41 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-2-[[1-(oxolan-3-yl)pyrazol-4-yl]sulfonylamino]propanoic acid is sourced from PubChem (CID 167795752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).