[2-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid

C12H18BN3O4 — CID 142400989

IUPAC[2-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid
SMILESCCOC(=O)C1CCCN(c2ncc(B(O)O)cn2)C1
InChIInChI=1S/C12H18BN3O4/c1-2-20-11(17)9-4-3-5-16(8-9)12-14-6-10(7-15-12)13(18)19/h6-7,9,18-19H,2-5,8H2,1H3
InChIKeySQIRPKMFPRHIIX-UHFFFAOYSA-N
MW279.10 g/mol
LogP-1.06
Rot. Bonds4

About [2-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid

[2-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid (PubChem CID 142400989) has the molecular formula C12H18BN3O4 and a molecular weight of 279.10 g/mol. Its IUPAC name is [2-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid.

Molecular Properties

Compound Name[2-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid
PubChem CID142400989
Molecular FormulaC12H18BN3O4
Molecular Weight279.10 g/mol
Exact Mass279.14
IUPAC Name[2-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid
SMILESCCOC(=O)C1CCCN(c2ncc(B(O)O)cn2)C1
InChIInChI=1S/C12H18BN3O4/c1-2-20-11(17)9-4-3-5-16(8-9)12-14-6-10(7-15-12)13(18)19/h6-7,9,18-19H,2-5,8H2,1H3
InChIKeySQIRPKMFPRHIIX-UHFFFAOYSA-N
XLogP-1.06
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.10
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-1-(4,5-dichloropyrimidin-2-yl)piperidine-3-carboxylate
CID 135137910
ethyl 1-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 50840655
ethyl 1-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-3-carboxylate
CID 19137273
ethyl 1-(6-amino-5-methyl-3-pyridinyl)piperidine-3-carboxylate
CID 83970370
ethyl 1-(1,2,4-benzotriazin-3-yl)piperidine-3-carboxylate
CID 103204945
ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 60725743
ethyl 1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidine-3-carboxylate
CID 134007614
ethyl 1-(2-methyl-4-pyridinyl)piperidine-3-carboxylate
CID 113482815
ethyl (3R)-1-(4-pyridin-3-ylpyrimidin-2-yl)piperidine-3-carboxylate
CID 97451731
ethyl 1-(2,3,4-trifluorophenyl)piperidine-3-carboxylate
CID 82537647
ethyl (3S)-1-(5-ethyl-3-pyridinyl)piperidine-3-carboxylate
CID 169213809
ethyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate
CID 4737359

Frequently Asked Questions

What is the IUPAC name of [2-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid?
The IUPAC name of [2-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid (CID 142400989) is [2-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid.
What is the SMILES notation for [2-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid?
The canonical SMILES for [2-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid is CCOC(=O)C1CCCN(c2ncc(B(O)O)cn2)C1.
What is the InChIKey of [2-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid?
The InChIKey is SQIRPKMFPRHIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BN3O4/c1-2-20-11(17)9-4-3-5-16(8-9)12-14-6-10(7-15-12)13(18)19/h6-7,9,18-19H,2-5,8H2,1H3.
What are the key properties of [2-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid?
[2-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid has a molecular weight of 279.10 g/mol, XLogP of -1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 142400989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).