ethyl (2S)-1-[2-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]acetyl]piperidine-2-carboxylate

C20H32N2O3 — CID 100906886

IUPACethyl (2S)-1-[2-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]acetyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCN1C(=O)CN1CCC[C@]2(CC=CCC2)C1
InChIInChI=1S/C20H32N2O3/c1-2-25-19(24)17-9-4-7-14-22(17)18(23)15-21-13-8-12-20(16-21)10-5-3-6-11-20/h3,5,17H,2,4,6-16H2,1H3/t17-,20+/m0/s1
InChIKeyJQSINNKVGOEKBK-FXAWDEMLSA-N
MW348.49 g/mol
LogP2.75
Rot. Bonds4

About ethyl (2S)-1-[2-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]acetyl]piperidine-2-carboxylate

ethyl (2S)-1-[2-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]acetyl]piperidine-2-carboxylate (PubChem CID 100906886) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is ethyl (2S)-1-[2-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]acetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[2-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]acetyl]piperidine-2-carboxylate
PubChem CID100906886
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Nameethyl (2S)-1-[2-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]acetyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCN1C(=O)CN1CCC[C@]2(CC=CCC2)C1
InChIInChI=1S/C20H32N2O3/c1-2-25-19(24)17-9-4-7-14-22(17)18(23)15-21-13-8-12-20(16-21)10-5-3-6-11-20/h3,5,17H,2,4,6-16H2,1H3/t17-,20+/m0/s1
InChIKeyJQSINNKVGOEKBK-FXAWDEMLSA-N
XLogP2.75
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2S)-1-[2-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]acetyl]piperidine-2-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]piperidine-2-carboxylate
CID 55432116
ethyl 1-(2-cyclopentylacetyl)pyrrolidine-2-carboxylate
CID 55005769
ethyl 1-(1-aminocyclohexanecarbonyl)piperidine-2-carboxylate
CID 60952886
ethyl 1-propanoylpyrrolidine-2-carboxylate
CID 11845503
ethyl 1-(cyclopent-3-ene-1-carbonyl)piperidine-2-carboxylate
CID 79002856
ethyl 1-[1-(aminomethyl)cyclobutanecarbonyl]piperidine-2-carboxylate
CID 115448178
ethyl 1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidine-2-carboxylate
CID 75925786
ethyl (2R)-1-[6-[(2R)-2-ethoxycarbonylpyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate
CID 10150705
ethyl 1-(pyrrolidine-1-carbonyl)piperidine-2-carboxylate
CID 113331358
ethyl 1-(2-piperidin-3-ylacetyl)piperidine-2-carboxylate
CID 62676158
ethyl 1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]piperidine-2-carboxylate
CID 78911693
ethyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylate
CID 78915883

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[2-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]acetyl]piperidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[2-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]acetyl]piperidine-2-carboxylate (CID 100906886) is ethyl (2S)-1-[2-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]acetyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[2-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]acetyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[2-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]acetyl]piperidine-2-carboxylate is CCOC(=O)[C@@H]1CCCCN1C(=O)CN1CCC[C@]2(CC=CCC2)C1.
What is the InChIKey of ethyl (2S)-1-[2-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]acetyl]piperidine-2-carboxylate?
The InChIKey is JQSINNKVGOEKBK-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-2-25-19(24)17-9-4-7-14-22(17)18(23)15-21-13-8-12-20(16-21)10-5-3-6-11-20/h3,5,17H,2,4,6-16H2,1H3/t17-,20+/m0/s1.
What are the key properties of ethyl (2S)-1-[2-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]acetyl]piperidine-2-carboxylate?
ethyl (2S)-1-[2-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]acetyl]piperidine-2-carboxylate has a molecular weight of 348.49 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[2-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]acetyl]piperidine-2-carboxylate is sourced from PubChem (CID 100906886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).