3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(1-methylpyrazol-4-yl)piperidine-3-carboxylic acid

C17H27N3O4 — CID 146402272

IUPAC3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(1-methylpyrazol-4-yl)piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CN(C(=O)OC(C)(C)C)CCC1c1cnn(C)c1
InChIInChI=1S/C17H27N3O4/c1-6-17(14(21)22)11-20(15(23)24-16(2,3)4)8-7-13(17)12-9-18-19(5)10-12/h9-10,13H,6-8,11H2,1-5H3,(H,21,22)
InChIKeyDZQBOQGAMLQGDK-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.63
Rot. Bonds3

About 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(1-methylpyrazol-4-yl)piperidine-3-carboxylic acid

3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(1-methylpyrazol-4-yl)piperidine-3-carboxylic acid (PubChem CID 146402272) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(1-methylpyrazol-4-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(1-methylpyrazol-4-yl)piperidine-3-carboxylic acid
PubChem CID146402272
Molecular FormulaC17H27N3O4
Molecular Weight337.42 g/mol
Exact Mass337.20
IUPAC Name3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(1-methylpyrazol-4-yl)piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CN(C(=O)OC(C)(C)C)CCC1c1cnn(C)c1
InChIInChI=1S/C17H27N3O4/c1-6-17(14(21)22)11-20(15(23)24-16(2,3)4)8-7-13(17)12-9-18-19(5)10-12/h9-10,13H,6-8,11H2,1-5H3,(H,21,22)
InChIKeyDZQBOQGAMLQGDK-UHFFFAOYSA-N
XLogP2.63
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(1-methylpyrazol-4-yl)piperidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(1-methylpyrazol-4-yl)piperidine-3-carboxylic acid (CID 146402272) is 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(1-methylpyrazol-4-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(1-methylpyrazol-4-yl)piperidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(1-methylpyrazol-4-yl)piperidine-3-carboxylic acid is CCC1(C(=O)O)CN(C(=O)OC(C)(C)C)CCC1c1cnn(C)c1.
What is the InChIKey of 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(1-methylpyrazol-4-yl)piperidine-3-carboxylic acid?
The InChIKey is DZQBOQGAMLQGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4/c1-6-17(14(21)22)11-20(15(23)24-16(2,3)4)8-7-13(17)12-9-18-19(5)10-12/h9-10,13H,6-8,11H2,1-5H3,(H,21,22).
What are the key properties of 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(1-methylpyrazol-4-yl)piperidine-3-carboxylic acid?
3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(1-methylpyrazol-4-yl)piperidine-3-carboxylic acid has a molecular weight of 337.42 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(1-methylpyrazol-4-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 146402272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).