ethyl 6-[4-(3-ethoxycarbonyloxy-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

C22H32N4O5 — CID 171850132

IUPACethyl 6-[4-(3-ethoxycarbonyloxy-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
SMILESCCOC(=O)Oc1cccnc1N1CCN(C2CCC3(C2)CN(C(=O)OCC)C3)CC1
InChIInChI=1S/C22H32N4O5/c1-3-29-20(27)26-15-22(16-26)8-7-17(14-22)24-10-12-25(13-11-24)19-18(6-5-9-23-19)31-21(28)30-4-2/h5-6,9,17H,3-4,7-8,10-16H2,1-2H3
InChIKeyLFUGSACVDOOFIM-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.75
Rot. Bonds5

About ethyl 6-[4-(3-ethoxycarbonyloxy-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

ethyl 6-[4-(3-ethoxycarbonyloxy-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 171850132) has the molecular formula C22H32N4O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is ethyl 6-[4-(3-ethoxycarbonyloxy-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(3-ethoxycarbonyloxy-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
PubChem CID171850132
Molecular FormulaC22H32N4O5
Molecular Weight432.52 g/mol
Exact Mass432.24
IUPAC Nameethyl 6-[4-(3-ethoxycarbonyloxy-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
SMILESCCOC(=O)Oc1cccnc1N1CCN(C2CCC3(C2)CN(C(=O)OCC)C3)CC1
InChIInChI=1S/C22H32N4O5/c1-3-29-20(27)26-15-22(16-26)8-7-17(14-22)24-10-12-25(13-11-24)19-18(6-5-9-23-19)31-21(28)30-4-2/h5-6,9,17H,3-4,7-8,10-16H2,1-2H3
InChIKeyLFUGSACVDOOFIM-UHFFFAOYSA-N
XLogP2.75
TPSA84.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 6-[4-(3-ethoxycarbonyloxy-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-[4-(3-cyclopropyloxy-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171849470
ethyl 6-[4-(3-bromo-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171849927
[2-[4-[(6R)-2-ethoxycarbonyl-2-azaspiro[3.4]octan-6-yl]piperazin-1-yl]-3-pyridinyl]boronic acid
CID 171850088
ethyl 6-[4-[3-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171849832
ethyl 6-[4-[3-(2,6-dimethylphenyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171850104
ethyl 6-[4-[3-(3-fluoro-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171849674
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-pyrimidin-5-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 139512556
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-[2-(4-methoxypiperidin-1-yl)-3-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171092638
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
ethyl (6R)-6-[4-[3-(5-aminopyrazin-2-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171849811

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(3-ethoxycarbonyloxy-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?
The IUPAC name of ethyl 6-[4-(3-ethoxycarbonyloxy-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (CID 171850132) is ethyl 6-[4-(3-ethoxycarbonyloxy-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for ethyl 6-[4-(3-ethoxycarbonyloxy-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for ethyl 6-[4-(3-ethoxycarbonyloxy-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is CCOC(=O)Oc1cccnc1N1CCN(C2CCC3(C2)CN(C(=O)OCC)C3)CC1.
What is the InChIKey of ethyl 6-[4-(3-ethoxycarbonyloxy-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?
The InChIKey is LFUGSACVDOOFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O5/c1-3-29-20(27)26-15-22(16-26)8-7-17(14-22)24-10-12-25(13-11-24)19-18(6-5-9-23-19)31-21(28)30-4-2/h5-6,9,17H,3-4,7-8,10-16H2,1-2H3.
What are the key properties of ethyl 6-[4-(3-ethoxycarbonyloxy-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?
ethyl 6-[4-(3-ethoxycarbonyloxy-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 432.52 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(3-ethoxycarbonyloxy-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 171850132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).