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

C17H29N3O2 — CID 146626107

IUPACethyl 2-(4-ethanimidoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate
SMILES[H]/N=C(\C)C1CCN(C2CC3(CCN(C(=O)OCC)C3)C2)CC1
InChIInChI=1S/C17H29N3O2/c1-3-22-16(21)20-9-6-17(12-20)10-15(11-17)19-7-4-14(5-8-19)13(2)18/h14-15,18H,3-12H2,1-2H3/b18-13+
InChIKeyOLRJVJTWIJTIOF-QGOAFFKASA-N
MW307.44 g/mol
LogP2.75
Rot. Bonds3

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

ethyl 2-(4-ethanimidoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 146626107) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is ethyl 2-(4-ethanimidoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-ethanimidoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID146626107
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Nameethyl 2-(4-ethanimidoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate
SMILES[H]/N=C(\C)C1CCN(C2CC3(CCN(C(=O)OCC)C3)C2)CC1
InChIInChI=1S/C17H29N3O2/c1-3-22-16(21)20-9-6-17(12-20)10-15(11-17)19-7-4-14(5-8-19)13(2)18/h14-15,18H,3-12H2,1-2H3/b18-13+
InChIKeyOLRJVJTWIJTIOF-QGOAFFKASA-N
XLogP2.75
TPSA56.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-butanoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate
CID 140909628
ethyl 2-[4-(cyclobutylmethylcarbamoyl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 73437708
ethyl 2-[4-(2-methylbutan-2-ylcarbamoyl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 73437705
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-[acetyl-(2-fluoro-2-methylpropyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 126511707
ethyl 2-(4-benzylsulfanylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate
CID 126511819
ethyl 2-[4-[methyl-(1-methylcyclobutyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 155420170
ethyl 2-[4-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118303202
ethyl 2-[4-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 148940983
ethyl 2-[4-[(2R)-2-methoxycarbonylpiperidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118303205
ethyl 2-[4-[acetyl-[(1-methoxycyclobutyl)methyl]amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 126511736
ethyl 2-[4-(1-methyltetrazol-5-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118295269

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethanimidoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of ethyl 2-(4-ethanimidoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate (CID 146626107) is ethyl 2-(4-ethanimidoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for ethyl 2-(4-ethanimidoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for ethyl 2-(4-ethanimidoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate is [H]/N=C(\C)C1CCN(C2CC3(CCN(C(=O)OCC)C3)C2)CC1.
What is the InChIKey of ethyl 2-(4-ethanimidoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is OLRJVJTWIJTIOF-QGOAFFKASA-N. The full InChI is InChI=1S/C17H29N3O2/c1-3-22-16(21)20-9-6-17(12-20)10-15(11-17)19-7-4-14(5-8-19)13(2)18/h14-15,18H,3-12H2,1-2H3/b18-13+.
What are the key properties of ethyl 2-(4-ethanimidoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate?
ethyl 2-(4-ethanimidoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 307.44 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethanimidoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 146626107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).