3-[(1-tert-butyl-3-propan-2-ylpyrazol-4-yl)methylamino]oxolane-3-carboxylic acid

C16H27N3O3 — CID 166282876

IUPAC3-[(1-tert-butyl-3-propan-2-ylpyrazol-4-yl)methylamino]oxolane-3-carboxylic acid
SMILESCC(C)c1nn(C(C)(C)C)cc1CNC1(C(=O)O)CCOC1
InChIInChI=1S/C16H27N3O3/c1-11(2)13-12(9-19(18-13)15(3,4)5)8-17-16(14(20)21)6-7-22-10-16/h9,11,17H,6-8,10H2,1-5H3,(H,20,21)
InChIKeyMPMJEQNXDXKFLP-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.09
Rot. Bonds5

About 3-[(1-tert-butyl-3-propan-2-ylpyrazol-4-yl)methylamino]oxolane-3-carboxylic acid

3-[(1-tert-butyl-3-propan-2-ylpyrazol-4-yl)methylamino]oxolane-3-carboxylic acid (PubChem CID 166282876) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is 3-[(1-tert-butyl-3-propan-2-ylpyrazol-4-yl)methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(1-tert-butyl-3-propan-2-ylpyrazol-4-yl)methylamino]oxolane-3-carboxylic acid
PubChem CID166282876
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name3-[(1-tert-butyl-3-propan-2-ylpyrazol-4-yl)methylamino]oxolane-3-carboxylic acid
SMILESCC(C)c1nn(C(C)(C)C)cc1CNC1(C(=O)O)CCOC1
InChIInChI=1S/C16H27N3O3/c1-11(2)13-12(9-19(18-13)15(3,4)5)8-17-16(14(20)21)6-7-22-10-16/h9,11,17H,6-8,10H2,1-5H3,(H,20,21)
InChIKeyMPMJEQNXDXKFLP-UHFFFAOYSA-N
XLogP2.09
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-tert-butyl-3-propan-2-ylpyrazol-4-yl)methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[(1-tert-butyl-3-propan-2-ylpyrazol-4-yl)methylamino]oxolane-3-carboxylic acid (CID 166282876) is 3-[(1-tert-butyl-3-propan-2-ylpyrazol-4-yl)methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(1-tert-butyl-3-propan-2-ylpyrazol-4-yl)methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[(1-tert-butyl-3-propan-2-ylpyrazol-4-yl)methylamino]oxolane-3-carboxylic acid is CC(C)c1nn(C(C)(C)C)cc1CNC1(C(=O)O)CCOC1.
What is the InChIKey of 3-[(1-tert-butyl-3-propan-2-ylpyrazol-4-yl)methylamino]oxolane-3-carboxylic acid?
The InChIKey is MPMJEQNXDXKFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-11(2)13-12(9-19(18-13)15(3,4)5)8-17-16(14(20)21)6-7-22-10-16/h9,11,17H,6-8,10H2,1-5H3,(H,20,21).
What are the key properties of 3-[(1-tert-butyl-3-propan-2-ylpyrazol-4-yl)methylamino]oxolane-3-carboxylic acid?
3-[(1-tert-butyl-3-propan-2-ylpyrazol-4-yl)methylamino]oxolane-3-carboxylic acid has a molecular weight of 309.41 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-tert-butyl-3-propan-2-ylpyrazol-4-yl)methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 166282876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).