[2-[4-[(6R)-2-ethoxycarbonyl-2-azaspiro[3.4]octan-6-yl]piperazin-1-yl]-3-pyridinyl]boronic acid

C19H29BN4O4 — CID 171850088

IUPAC[2-[4-[(6R)-2-ethoxycarbonyl-2-azaspiro[3.4]octan-6-yl]piperazin-1-yl]-3-pyridinyl]boronic acid
SMILESCCOC(=O)N1CC2(CC[C@@H](N3CCN(c4ncccc4B(O)O)CC3)C2)C1
InChIInChI=1S/C19H29BN4O4/c1-2-28-18(25)24-13-19(14-24)6-5-15(12-19)22-8-10-23(11-9-22)17-16(20(26)27)4-3-7-21-17/h3-4,7,15,26-27H,2,5-6,8-14H2,1H3/t15-/m1/s1
InChIKeyBEAYFXBRTZXUNS-OAHLLOKOSA-N
MW388.28 g/mol
LogP-0.11
Rot. Bonds4

About [2-[4-[(6R)-2-ethoxycarbonyl-2-azaspiro[3.4]octan-6-yl]piperazin-1-yl]-3-pyridinyl]boronic acid

[2-[4-[(6R)-2-ethoxycarbonyl-2-azaspiro[3.4]octan-6-yl]piperazin-1-yl]-3-pyridinyl]boronic acid (PubChem CID 171850088) has the molecular formula C19H29BN4O4 and a molecular weight of 388.28 g/mol. Its IUPAC name is [2-[4-[(6R)-2-ethoxycarbonyl-2-azaspiro[3.4]octan-6-yl]piperazin-1-yl]-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[2-[4-[(6R)-2-ethoxycarbonyl-2-azaspiro[3.4]octan-6-yl]piperazin-1-yl]-3-pyridinyl]boronic acid
PubChem CID171850088
Molecular FormulaC19H29BN4O4
Molecular Weight388.28 g/mol
Exact Mass388.23
IUPAC Name[2-[4-[(6R)-2-ethoxycarbonyl-2-azaspiro[3.4]octan-6-yl]piperazin-1-yl]-3-pyridinyl]boronic acid
SMILESCCOC(=O)N1CC2(CC[C@@H](N3CCN(c4ncccc4B(O)O)CC3)C2)C1
InChIInChI=1S/C19H29BN4O4/c1-2-28-18(25)24-13-19(14-24)6-5-15(12-19)22-8-10-23(11-9-22)17-16(20(26)27)4-3-7-21-17/h3-4,7,15,26-27H,2,5-6,8-14H2,1H3/t15-/m1/s1
InChIKeyBEAYFXBRTZXUNS-OAHLLOKOSA-N
XLogP-0.11
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.28
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[4-[(6R)-2-ethoxycarbonyl-2-azaspiro[3.4]octan-6-yl]piperazin-1-yl]-3-pyridinyl]boronic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-[4-(3-bromo-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171849927
ethyl 6-[4-(3-cyclopropyloxy-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171849470
ethyl 6-[4-(3-ethoxycarbonyloxy-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171850132
ethyl (6R)-6-[4-(3-piperazin-1-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171850152
ethyl 6-[4-[3-(2,6-dimethylphenyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171850104
ethyl 6-[4-[2-(4-methoxypiperidin-1-yl)-3-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171092638
ethyl 6-[4-[3-(1,2,5-thiadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 139512579
ethyl 6-[4-[3-(3-fluoro-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171849674
ethyl 6-[4-[3-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171849832
ethyl (6R)-6-[4-[3-(oxan-4-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171849459
ethyl 6-[4-(3-pyrimidin-5-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 139512556
ethyl (6R)-6-[4-[3-(5-methyl-1H-imidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 155683305

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(6R)-2-ethoxycarbonyl-2-azaspiro[3.4]octan-6-yl]piperazin-1-yl]-3-pyridinyl]boronic acid?
The IUPAC name of [2-[4-[(6R)-2-ethoxycarbonyl-2-azaspiro[3.4]octan-6-yl]piperazin-1-yl]-3-pyridinyl]boronic acid (CID 171850088) is [2-[4-[(6R)-2-ethoxycarbonyl-2-azaspiro[3.4]octan-6-yl]piperazin-1-yl]-3-pyridinyl]boronic acid.
What is the SMILES notation for [2-[4-[(6R)-2-ethoxycarbonyl-2-azaspiro[3.4]octan-6-yl]piperazin-1-yl]-3-pyridinyl]boronic acid?
The canonical SMILES for [2-[4-[(6R)-2-ethoxycarbonyl-2-azaspiro[3.4]octan-6-yl]piperazin-1-yl]-3-pyridinyl]boronic acid is CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4ncccc4B(O)O)CC3)C2)C1.
What is the InChIKey of [2-[4-[(6R)-2-ethoxycarbonyl-2-azaspiro[3.4]octan-6-yl]piperazin-1-yl]-3-pyridinyl]boronic acid?
The InChIKey is BEAYFXBRTZXUNS-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H29BN4O4/c1-2-28-18(25)24-13-19(14-24)6-5-15(12-19)22-8-10-23(11-9-22)17-16(20(26)27)4-3-7-21-17/h3-4,7,15,26-27H,2,5-6,8-14H2,1H3/t15-/m1/s1.
What are the key properties of [2-[4-[(6R)-2-ethoxycarbonyl-2-azaspiro[3.4]octan-6-yl]piperazin-1-yl]-3-pyridinyl]boronic acid?
[2-[4-[(6R)-2-ethoxycarbonyl-2-azaspiro[3.4]octan-6-yl]piperazin-1-yl]-3-pyridinyl]boronic acid has a molecular weight of 388.28 g/mol, XLogP of -0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(6R)-2-ethoxycarbonyl-2-azaspiro[3.4]octan-6-yl]piperazin-1-yl]-3-pyridinyl]boronic acid is sourced from PubChem (CID 171850088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).