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

C17H30N4O2 — CID 171849727

IUPACethyl (6R)-6-(4-propanimidoylpiperazin-1-yl)-2-azaspiro[3.4]octane-2-carboxylate
SMILES[H]/N=C(\CC)N1CCN([C@@H]2CCC3(C2)CN(C(=O)OCC)C3)CC1
InChIInChI=1S/C17H30N4O2/c1-3-15(18)20-9-7-19(8-10-20)14-5-6-17(11-14)12-21(13-17)16(22)23-4-2/h14,18H,3-13H2,1-2H3/b18-15+/t14-/m1/s1
InChIKeyGMCMPWUQKKYHNF-GBUWSYLDSA-N
MW322.45 g/mol
LogP2.00
Rot. Bonds3

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

ethyl (6R)-6-(4-propanimidoylpiperazin-1-yl)-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 171849727) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is ethyl (6R)-6-(4-propanimidoylpiperazin-1-yl)-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-(4-propanimidoylpiperazin-1-yl)-2-azaspiro[3.4]octane-2-carboxylate
PubChem CID171849727
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Nameethyl (6R)-6-(4-propanimidoylpiperazin-1-yl)-2-azaspiro[3.4]octane-2-carboxylate
SMILES[H]/N=C(\CC)N1CCN([C@@H]2CCC3(C2)CN(C(=O)OCC)C3)CC1
InChIInChI=1S/C17H30N4O2/c1-3-15(18)20-9-7-19(8-10-20)14-5-6-17(11-14)12-21(13-17)16(22)23-4-2/h14,18H,3-13H2,1-2H3/b18-15+/t14-/m1/s1
InChIKeyGMCMPWUQKKYHNF-GBUWSYLDSA-N
XLogP2.00
TPSA59.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 6-[4-(ethyliminomethyl)piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 175632058
ethyl 2-(4-ethanimidoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate
CID 146626107
ethyl 6-[4-[(2S)-1-[hydroxy(methylamino)methyl]pyrrolidin-2-yl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 126555484
[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 (6R)-6-[4-(3-piperazin-1-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171850152
ethyl 6-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 126555076
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-[[(Z)-3-imino-2-methylprop-1-enyl]amino]-3,4-dihydropyridin-2-yl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 176531883

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-(4-propanimidoylpiperazin-1-yl)-2-azaspiro[3.4]octane-2-carboxylate?
The IUPAC name of ethyl (6R)-6-(4-propanimidoylpiperazin-1-yl)-2-azaspiro[3.4]octane-2-carboxylate (CID 171849727) is ethyl (6R)-6-(4-propanimidoylpiperazin-1-yl)-2-azaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for ethyl (6R)-6-(4-propanimidoylpiperazin-1-yl)-2-azaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for ethyl (6R)-6-(4-propanimidoylpiperazin-1-yl)-2-azaspiro[3.4]octane-2-carboxylate is [H]/N=C(\CC)N1CCN([C@@H]2CCC3(C2)CN(C(=O)OCC)C3)CC1.
What is the InChIKey of ethyl (6R)-6-(4-propanimidoylpiperazin-1-yl)-2-azaspiro[3.4]octane-2-carboxylate?
The InChIKey is GMCMPWUQKKYHNF-GBUWSYLDSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-3-15(18)20-9-7-19(8-10-20)14-5-6-17(11-14)12-21(13-17)16(22)23-4-2/h14,18H,3-13H2,1-2H3/b18-15+/t14-/m1/s1.
What are the key properties of ethyl (6R)-6-(4-propanimidoylpiperazin-1-yl)-2-azaspiro[3.4]octane-2-carboxylate?
ethyl (6R)-6-(4-propanimidoylpiperazin-1-yl)-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 322.45 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-(4-propanimidoylpiperazin-1-yl)-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 171849727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).