2-[3-methyl-1-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]azetidin-3-yl]oxyacetic acid

C13H20N4O4 — CID 102658875

IUPAC2-[3-methyl-1-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]azetidin-3-yl]oxyacetic acid
SMILESCC(C)n1cc(NC(=O)N2CC(C)(OCC(=O)O)C2)cn1
InChIInChI=1S/C13H20N4O4/c1-9(2)17-5-10(4-14-17)15-12(20)16-7-13(3,8-16)21-6-11(18)19/h4-5,9H,6-8H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyNRFMYYVMJGTBMR-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.17
Rot. Bonds5

About 2-[3-methyl-1-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]azetidin-3-yl]oxyacetic acid

2-[3-methyl-1-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]azetidin-3-yl]oxyacetic acid (PubChem CID 102658875) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[3-methyl-1-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]azetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-methyl-1-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]azetidin-3-yl]oxyacetic acid
PubChem CID102658875
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name2-[3-methyl-1-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]azetidin-3-yl]oxyacetic acid
SMILESCC(C)n1cc(NC(=O)N2CC(C)(OCC(=O)O)C2)cn1
InChIInChI=1S/C13H20N4O4/c1-9(2)17-5-10(4-14-17)15-12(20)16-7-13(3,8-16)21-6-11(18)19/h4-5,9H,6-8H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyNRFMYYVMJGTBMR-UHFFFAOYSA-N
XLogP1.17
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]azetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[3-methyl-1-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]azetidin-3-yl]oxyacetic acid (CID 102658875) is 2-[3-methyl-1-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]azetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-methyl-1-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]azetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[3-methyl-1-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]azetidin-3-yl]oxyacetic acid is CC(C)n1cc(NC(=O)N2CC(C)(OCC(=O)O)C2)cn1.
What is the InChIKey of 2-[3-methyl-1-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]azetidin-3-yl]oxyacetic acid?
The InChIKey is NRFMYYVMJGTBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-9(2)17-5-10(4-14-17)15-12(20)16-7-13(3,8-16)21-6-11(18)19/h4-5,9H,6-8H2,1-3H3,(H,15,20)(H,18,19).
What are the key properties of 2-[3-methyl-1-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]azetidin-3-yl]oxyacetic acid?
2-[3-methyl-1-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]azetidin-3-yl]oxyacetic acid has a molecular weight of 296.33 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]azetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102658875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).