1-[2-(ethoxycarbonylamino)-2-oxoethyl]-3-methylpiperidine-3-carboxylic acid

C12H20N2O5 — CID 63137328

IUPAC1-[2-(ethoxycarbonylamino)-2-oxoethyl]-3-methylpiperidine-3-carboxylic acid
SMILESCCOC(=O)NC(=O)CN1CCCC(C)(C(=O)O)C1
InChIInChI=1S/C12H20N2O5/c1-3-19-11(18)13-9(15)7-14-6-4-5-12(2,8-14)10(16)17/h3-8H2,1-2H3,(H,16,17)(H,13,15,18)
InChIKeyZIYZEDLLHSKSHG-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.45
Rot. Bonds4

About 1-[2-(ethoxycarbonylamino)-2-oxoethyl]-3-methylpiperidine-3-carboxylic acid

1-[2-(ethoxycarbonylamino)-2-oxoethyl]-3-methylpiperidine-3-carboxylic acid (PubChem CID 63137328) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-[2-(ethoxycarbonylamino)-2-oxoethyl]-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(ethoxycarbonylamino)-2-oxoethyl]-3-methylpiperidine-3-carboxylic acid
PubChem CID63137328
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name1-[2-(ethoxycarbonylamino)-2-oxoethyl]-3-methylpiperidine-3-carboxylic acid
SMILESCCOC(=O)NC(=O)CN1CCCC(C)(C(=O)O)C1
InChIInChI=1S/C12H20N2O5/c1-3-19-11(18)13-9(15)7-14-6-4-5-12(2,8-14)10(16)17/h3-8H2,1-2H3,(H,16,17)(H,13,15,18)
InChIKeyZIYZEDLLHSKSHG-UHFFFAOYSA-N
XLogP0.45
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethoxycarbonylamino)-2-oxoethyl]-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(ethoxycarbonylamino)-2-oxoethyl]-3-methylpiperidine-3-carboxylic acid (CID 63137328) is 1-[2-(ethoxycarbonylamino)-2-oxoethyl]-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(ethoxycarbonylamino)-2-oxoethyl]-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(ethoxycarbonylamino)-2-oxoethyl]-3-methylpiperidine-3-carboxylic acid is CCOC(=O)NC(=O)CN1CCCC(C)(C(=O)O)C1.
What is the InChIKey of 1-[2-(ethoxycarbonylamino)-2-oxoethyl]-3-methylpiperidine-3-carboxylic acid?
The InChIKey is ZIYZEDLLHSKSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-3-19-11(18)13-9(15)7-14-6-4-5-12(2,8-14)10(16)17/h3-8H2,1-2H3,(H,16,17)(H,13,15,18).
What are the key properties of 1-[2-(ethoxycarbonylamino)-2-oxoethyl]-3-methylpiperidine-3-carboxylic acid?
1-[2-(ethoxycarbonylamino)-2-oxoethyl]-3-methylpiperidine-3-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethoxycarbonylamino)-2-oxoethyl]-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 63137328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).