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

C13H23NO4 — CID 50853139

IUPAC3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO4/c1-5-13(10(15)16)7-6-8-14(9-13)11(17)18-12(2,3)4/h5-9H2,1-4H3,(H,15,16)
InChIKeyNKZAZUYDWWUQBL-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.50
Rot. Bonds2

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

3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 50853139) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID50853139
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO4/c1-5-13(10(15)16)7-6-8-14(9-13)11(17)18-12(2,3)4/h5-9H2,1-4H3,(H,15,16)
InChIKeyNKZAZUYDWWUQBL-UHFFFAOYSA-N
XLogP2.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 50853139) is 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is NKZAZUYDWWUQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-5-13(10(15)16)7-6-8-14(9-13)11(17)18-12(2,3)4/h5-9H2,1-4H3,(H,15,16).
What are the key properties of 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 50853139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).