4-ethoxycarbonyl-1-[hydroxy(methyl)boranyl]piperidine-4-carboxylic acid

C10H18BNO5 — CID 59509497

IUPAC4-ethoxycarbonyl-1-[hydroxy(methyl)boranyl]piperidine-4-carboxylic acid
SMILESCCOC(=O)C1(C(=O)O)CCN(B(C)O)CC1
InChIInChI=1S/C10H18BNO5/c1-3-17-9(15)10(8(13)14)4-6-12(7-5-10)11(2)16/h16H,3-7H2,1-2H3,(H,13,14)
InChIKeyIIZSFZVLYGEAMP-UHFFFAOYSA-N
MW243.07 g/mol
LogP-0.17
Rot. Bonds4

About 4-ethoxycarbonyl-1-[hydroxy(methyl)boranyl]piperidine-4-carboxylic acid

4-ethoxycarbonyl-1-[hydroxy(methyl)boranyl]piperidine-4-carboxylic acid (PubChem CID 59509497) has the molecular formula C10H18BNO5 and a molecular weight of 243.07 g/mol. Its IUPAC name is 4-ethoxycarbonyl-1-[hydroxy(methyl)boranyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-ethoxycarbonyl-1-[hydroxy(methyl)boranyl]piperidine-4-carboxylic acid
PubChem CID59509497
Molecular FormulaC10H18BNO5
Molecular Weight243.07 g/mol
Exact Mass243.13
IUPAC Name4-ethoxycarbonyl-1-[hydroxy(methyl)boranyl]piperidine-4-carboxylic acid
SMILESCCOC(=O)C1(C(=O)O)CCN(B(C)O)CC1
InChIInChI=1S/C10H18BNO5/c1-3-17-9(15)10(8(13)14)4-6-12(7-5-10)11(2)16/h16H,3-7H2,1-2H3,(H,13,14)
InChIKeyIIZSFZVLYGEAMP-UHFFFAOYSA-N
XLogP-0.17
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.07
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyl-1-[hydroxy(methyl)boranyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-ethoxycarbonyl-1-[hydroxy(methyl)boranyl]piperidine-4-carboxylic acid (CID 59509497) is 4-ethoxycarbonyl-1-[hydroxy(methyl)boranyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-ethoxycarbonyl-1-[hydroxy(methyl)boranyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-ethoxycarbonyl-1-[hydroxy(methyl)boranyl]piperidine-4-carboxylic acid is CCOC(=O)C1(C(=O)O)CCN(B(C)O)CC1.
What is the InChIKey of 4-ethoxycarbonyl-1-[hydroxy(methyl)boranyl]piperidine-4-carboxylic acid?
The InChIKey is IIZSFZVLYGEAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BNO5/c1-3-17-9(15)10(8(13)14)4-6-12(7-5-10)11(2)16/h16H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 4-ethoxycarbonyl-1-[hydroxy(methyl)boranyl]piperidine-4-carboxylic acid?
4-ethoxycarbonyl-1-[hydroxy(methyl)boranyl]piperidine-4-carboxylic acid has a molecular weight of 243.07 g/mol, XLogP of -0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyl-1-[hydroxy(methyl)boranyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 59509497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).