ethyl 6-[4-(ethyliminomethyl)piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

C18H31N3O2 — CID 175632058

IUPACethyl 6-[4-(ethyliminomethyl)piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
SMILESCC/N=C/C1CCN(C2CCC3(C2)CN(C(=O)OCC)C3)CC1
InChIInChI=1S/C18H31N3O2/c1-3-19-12-15-6-9-20(10-7-15)16-5-8-18(11-16)13-21(14-18)17(22)23-4-2/h12,15-16H,3-11,13-14H2,1-2H3/b19-12+
InChIKeyQGTUBBCZMFYILJ-XDHOZWIPSA-N
MW321.47 g/mol
LogP2.80
Rot. Bonds4

About ethyl 6-[4-(ethyliminomethyl)piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

ethyl 6-[4-(ethyliminomethyl)piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 175632058) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is ethyl 6-[4-(ethyliminomethyl)piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(ethyliminomethyl)piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
PubChem CID175632058
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Nameethyl 6-[4-(ethyliminomethyl)piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
SMILESCC/N=C/C1CCN(C2CCC3(C2)CN(C(=O)OCC)C3)CC1
InChIInChI=1S/C18H31N3O2/c1-3-19-12-15-6-9-20(10-7-15)16-5-8-18(11-16)13-21(14-18)17(22)23-4-2/h12,15-16H,3-11,13-14H2,1-2H3/b19-12+
InChIKeyQGTUBBCZMFYILJ-XDHOZWIPSA-N
XLogP2.80
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (6R)-6-piperazin-1-yl-2-azaspiro[3.4]octane-2-carboxylate
CID 171092521
ethyl (6R)-6-(4-propanimidoylpiperazin-1-yl)-2-azaspiro[3.4]octane-2-carboxylate
CID 171849727
ethyl 6-[4-[(2S)-1-[hydroxy(methylamino)methyl]pyrrolidin-2-yl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 126555484
ethyl 6-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 126555076
[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-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 6-[4-(3-pyrimidin-5-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 139512556
ethyl 6-[4-[2-(4-methoxypiperidin-1-yl)-3-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171092638
ethyl 2-[4-(3-azabicyclo[3.1.0]hexan-3-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118295160
ethyl 2-(4-butanoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate
CID 140909628

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(ethyliminomethyl)piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?
The IUPAC name of ethyl 6-[4-(ethyliminomethyl)piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (CID 175632058) is ethyl 6-[4-(ethyliminomethyl)piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for ethyl 6-[4-(ethyliminomethyl)piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for ethyl 6-[4-(ethyliminomethyl)piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is CC/N=C/C1CCN(C2CCC3(C2)CN(C(=O)OCC)C3)CC1.
What is the InChIKey of ethyl 6-[4-(ethyliminomethyl)piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?
The InChIKey is QGTUBBCZMFYILJ-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-3-19-12-15-6-9-20(10-7-15)16-5-8-18(11-16)13-21(14-18)17(22)23-4-2/h12,15-16H,3-11,13-14H2,1-2H3/b19-12+.
What are the key properties of ethyl 6-[4-(ethyliminomethyl)piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?
ethyl 6-[4-(ethyliminomethyl)piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 321.47 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(ethyliminomethyl)piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 175632058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).