4-ethoxycarbonyl-4-(2-methylpropyl)piperidine-1-carboxylic acid

C13H23NO4 — CID 154035202

IUPAC4-ethoxycarbonyl-4-(2-methylpropyl)piperidine-1-carboxylic acid
SMILESCCOC(=O)C1(CC(C)C)CCN(C(=O)O)CC1
InChIInChI=1S/C13H23NO4/c1-4-18-11(15)13(9-10(2)3)5-7-14(8-6-13)12(16)17/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyDXCFJUHGGIZDCY-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.36
Rot. Bonds4

About 4-ethoxycarbonyl-4-(2-methylpropyl)piperidine-1-carboxylic acid

4-ethoxycarbonyl-4-(2-methylpropyl)piperidine-1-carboxylic acid (PubChem CID 154035202) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 4-ethoxycarbonyl-4-(2-methylpropyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-ethoxycarbonyl-4-(2-methylpropyl)piperidine-1-carboxylic acid
PubChem CID154035202
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name4-ethoxycarbonyl-4-(2-methylpropyl)piperidine-1-carboxylic acid
SMILESCCOC(=O)C1(CC(C)C)CCN(C(=O)O)CC1
InChIInChI=1S/C13H23NO4/c1-4-18-11(15)13(9-10(2)3)5-7-14(8-6-13)12(16)17/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyDXCFJUHGGIZDCY-UHFFFAOYSA-N
XLogP2.36
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyl-4-(2-methylpropyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-ethoxycarbonyl-4-(2-methylpropyl)piperidine-1-carboxylic acid (CID 154035202) is 4-ethoxycarbonyl-4-(2-methylpropyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-ethoxycarbonyl-4-(2-methylpropyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-ethoxycarbonyl-4-(2-methylpropyl)piperidine-1-carboxylic acid is CCOC(=O)C1(CC(C)C)CCN(C(=O)O)CC1.
What is the InChIKey of 4-ethoxycarbonyl-4-(2-methylpropyl)piperidine-1-carboxylic acid?
The InChIKey is DXCFJUHGGIZDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-4-18-11(15)13(9-10(2)3)5-7-14(8-6-13)12(16)17/h10H,4-9H2,1-3H3,(H,16,17).
What are the key properties of 4-ethoxycarbonyl-4-(2-methylpropyl)piperidine-1-carboxylic acid?
4-ethoxycarbonyl-4-(2-methylpropyl)piperidine-1-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyl-4-(2-methylpropyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 154035202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).